Mojtaba Yaghobi - Academia.edu (original) (raw)

Papers by Mojtaba Yaghobi

Indian Journal of Physics, 2022

Indian Journal of Physics, 2022

Applied and Computational Mechanics, 2019

The accelerating fields (e. g. centrifugal acceleration and constant acceleration) can change the... more The accelerating fields (e. g. centrifugal acceleration and constant acceleration) can change the physical performance of nano-sensors significantly. Herein, a new size-dependent model is developed to investigate the scale-dependent dynamic behavior of nanowire-fabricated sensor operated in an accelerating field. The scale-dependent equation of motion is developed by employing a consolidation of the strain gradient elasticity (SGE) and the Gurtin–Murdoch theory (GMT). A semi-analytical solution is extracted for calculating the stability parameters. Effects of different phenomena including centrifugal force, microstructure dependency, surface layer, length-scale-parameter, dispersion forces, squeezed film damping on the dynamic stability parameters are demonstrated.

Vacancies occur naturally in all crystalline materials. A vacancy is a point defect in a crystal ... more Vacancies occur naturally in all crystalline materials. A vacancy is a point defect in a crystal in which an atom is removed at one of the lattice sites. The defect could be imported during the synthesis of the material or be added by defect engineering. In this paper by employing the density functional theory as well as the non-equilibrium Green’s function approach, the structure and electronic properties of the perfect and defected BN nanosheet would be obtained and compared. Besides, the influence of the vacancy defect position is evaluated. For this purpose, the defect is considered at the center, left, and right hand sides of the nanosheet. It is seen that the electric current changes by changing the position of the vacancy defect, which is related to the electronic structures of BN nanosheets. In addition, the transmission and conductance for BN nanosheets with vacancy continuously change by changing the bias voltage. The obtained results can benefit the design and implementat...

Vacancies occur naturally in all crystalline materials. A vacancy is a point defect in a crystal ... more Vacancies occur naturally in all crystalline materials. A vacancy is a point defect in a crystal in which an atom is removed at one of the lattice sites. The defect could be imported during the synthesis of the material or be added by defect engineering. In this paper by employing the density functional theory as well as the non-equilibrium Green’s function approach, the structure and electronic properties of the perfect and defected BN nanosheet would be obtained and compared. Besides, the influence of the vacancy defect position is evaluated. For this purpose, the defect is considered at the center, left, and right hand sides of the nanosheet. It is seen that the electric current changes by changing the position of the vacancy defect, which is related to the electronic structures of BN nanosheets. In addition, the transmission and conductance for BN nanosheets with vacancy continuously change by changing the bias voltage. The obtained results can benefit the design and implementat...

Vacancies occur naturally in all crystalline materials. A vacancy is a point defect in a crystal ... more Vacancies occur naturally in all crystalline materials. A vacancy is a point defect in a crystal in which an atom is removed at one of the lattice sites. The defect could be imported during the synthesis of the material or be added by defect engineering. In this paper by employing the density functional theory as well as the non-equilibrium Green’s function approach, the structure and electronic properties of the perfect and defected BN nanosheet would be obtained and compared. Besides, the influence of the vacancy defect position is evaluated. For this purpose, the defect is considered at the center, left, and right hand sides of the nanosheet. It is seen that the electric current changes by changing the position of the vacancy defect, which is related to the electronic structures of BN nanosheets. In addition, the transmission and conductance for BN nanosheets with vacancy continuously change by changing the bias voltage. The obtained results can benefit the design and implementat...

We have investigated the electronic transport properties of molecular junctions constructed by op... more We have investigated the electronic transport properties of molecular junctions constructed by open and closed peapods molecules. In addition have investigation behavior NDR in the open and closed peapods. Our results indicate that the absence of Coulomb interaction decreases current and shifts the NDR behavior to higher voltage.

We have investigated the electronic transport properties of molecular junctions constructed by op... more We have investigated the electronic transport properties of molecular junctions constructed by open and closed peapods molecules. In addition have investigation behavior NDR in the open and closed peapods. Our results indicate that the absence of Coulomb interaction decreases current and shifts the NDR behavior to higher voltage.

Indian Journal of Physics, 2017

This study was conducted to consider the electronic transport properties of the N 36 B 36 molecul... more This study was conducted to consider the electronic transport properties of the N 36 B 36 molecule, using the Green's function method based on the GW model. The number, width, height and position of density of state peaks are dramatically dependent on the correlation effect, the contact type and symmetric properties of the molecule. Also, negative differential resistance behavior was observed for all modes in voltages 4.4 V (-4.5 V) to 4.7 V (-4.7 V). The N 36 B 36 molecule behaves as an insulator where the total current becomes zero for the same values of the gate voltages but acts as a metal at other values. Therefore, the physical picture of electron conduction may change in N 36 B 36-based molecular devices and it could behave as a semiconductor.

Applied and Computational Mechanics, 2019

The accelerating fields (e. g. centrifugal acceleration and constant acceleration) can change the... more The accelerating fields (e. g. centrifugal acceleration and constant acceleration) can change the physical performance of nano-sensors significantly. Herein, a new size-dependent model is developed to investigate the scale-dependent dynamic behavior of nanowire-fabricated sensor operated in an accelerating field. The scale-dependent equation of motion is developed by employing a consolidation of the strain gradient elasticity (SGE) and the Gurtin–Murdoch theory (GMT). A semi-analytical solution is extracted for calculating the stability parameters. Effects of different phenomena including centrifugal force, microstructure dependency, surface layer, length-scale-parameter, dispersion forces, squeezed film damping on the dynamic stability parameters are demonstrated.

Applied and Computational Mechanics, 2019

The accelerating fields (e. g. centrifugal acceleration and constant acceleration) can change the... more The accelerating fields (e. g. centrifugal acceleration and constant acceleration) can change the physical performance of nano-sensors significantly. Herein, a new size-dependent model is developed to investigate the scale-dependent dynamic behavior of nanowire-fabricated sensor operated in an accelerating field. The scale-dependent equation of motion is developed by employing a consolidation of the strain gradient elasticity (SGE) and the Gurtin–Murdoch theory (GMT). A semi-analytical solution is extracted for calculating the stability parameters. Effects of different phenomena including centrifugal force, microstructure dependency, surface layer, length-scale-parameter, dispersion forces, squeezed film damping on the dynamic stability parameters are demonstrated.

Indian Journal of Physics, 2017

This study was conducted to consider the electronic transport properties of the N 36 B 36 molecul... more This study was conducted to consider the electronic transport properties of the N 36 B 36 molecule, using the Green's function method based on the GW model. The number, width, height and position of density of state peaks are dramatically dependent on the correlation effect, the contact type and symmetric properties of the molecule. Also, negative differential resistance behavior was observed for all modes in voltages 4.4 V (-4.5 V) to 4.7 V (-4.7 V). The N 36 B 36 molecule behaves as an insulator where the total current becomes zero for the same values of the gate voltages but acts as a metal at other values. Therefore, the physical picture of electron conduction may change in N 36 B 36-based molecular devices and it could behave as a semiconductor.

Journal of the Mexican Chemical Society, 2019

The protonation constants of the betanin (pKa1, pKa2, and pKa3) were determined in mixed solvent ... more The protonation constants of the betanin (pKa1, pKa2, and pKa3) were determined in mixed solvent of water and methanol containing 0, 10, 20, 30, 40, 50, 60, 70, and 80 % (v/v) methanol, using a combination of the spectrophotometric and potentiometric methods at T = 25 ºC and constant ionic strength (0.1 mol.dm-3 NaClO4). The obtained protonation constants were analyzed using Kamlet, Abboud, and Taft parameters. KAT parameters are α (hydrogen-bond donor acidity), β (hydrogen-bond acceptor basicity), and π* (dipolarity/polarizability). In this study, a good linear relationship was obtained between protonation constants (on the logarithmic scale) and dielectric constant (ɛ) of the water-methanol mixed solvents. It was found that the dualparameter correlation between log10K,s and π*, β give us the best result in various volume fractions of methanol for water-methanol mixed solvent. Finally, the results are discussed in terms of the effect of the solvent on the protonation constants.

Indian Journal of Physics, 2017

This study was conducted to consider the electronic transport properties of the N 36 B 36 molecul... more This study was conducted to consider the electronic transport properties of the N 36 B 36 molecule, using the Green's function method based on the GW model. The number, width, height and position of density of state peaks are dramatically dependent on the correlation effect, the contact type and symmetric properties of the molecule. Also, negative differential resistance behavior was observed for all modes in voltages 4.4 V (-4.5 V) to 4.7 V (-4.7 V). The N 36 B 36 molecule behaves as an insulator where the total current becomes zero for the same values of the gate voltages but acts as a metal at other values. Therefore, the physical picture of electron conduction may change in N 36 B 36-based molecular devices and it could behave as a semiconductor.

IEEE Transactions on Nuclear Science, 2016

We report an experimental investigation on the effects of Ce-codoping in determining the radiatio... more We report an experimental investigation on the effects of Ce-codoping in determining the radiation response of germanosilicate and phosphosilicate Optical Fibers (OFs) in the UV-Visible domain and up to doses of MGy. We show that the addition of Ce strongly impacts the Radiation Induced Attenuation (RIA) of both types of fibers. In the first case the radiation induced losses increase, whereas in the second one decrease. By combining the online RIA measurements with the Electron Paramagnetic Resonance (EPR) ones, we are able to infer the basic microscopic mechanisms taking place under irradiation, which involve the cerium codopant and some of the known Ge-related or P-related defects. More precisely, we found that part of the Ce atoms are incorporated in the glass matrix as ions by the production process and act as electron donor centers under irradiation. Consequently, the concentrations of radiation induced hole centers of Ge and P are drastically reduced. The reported results give an insight into possible ways of exploiting Ce codoping to control the radiation sensitivity of the OFs. Moreover, the OFs doped with cerium and phosphorous show a strongly reduced saturation effect at high radiation doses that make them a potential candidate for RIA-based dosimetry applications in a wide range of radiation doses.

The lithium atom effect on the optical and structural properties of the Li@C 60 molecule are inve... more The lithium atom effect on the optical and structural properties of the Li@C 60 molecule are investigated using PPP (Pariser-Parr-Pople) and SSH (Su-Schrieffer-Heeger) models. In addition the movement of lithium atom effect on mentioned properties of Li@C 60 is calculated using the HF-CI-SOS (Sum-OverState) and SSH methods. Our calculations indicated that the Na atom effect on the (first) polarizability and the bonds length of C 60 is dramatic. This study proposes such a novel way to synthesize and design new NLO materials by using the alkali atom

Journal of the Mexican Chemical Society, 2019

The protonation constants of the betanin (pKa1, pKa2, and pKa3) were determined in mixed solvent ... more The protonation constants of the betanin (pKa1, pKa2, and pKa3) were determined in mixed solvent of water and methanol containing 0, 10, 20, 30, 40, 50, 60, 70, and 80 % (v/v) methanol, using a combination of the spectrophotometric and potentiometric methods at T = 25 ºC and constant ionic strength (0.1 mol.dm-3 NaClO4). The obtained protonation constants were analyzed using Kamlet, Abboud, and Taft parameters. KAT parameters are α (hydrogen-bond donor acidity), β (hydrogen-bond acceptor basicity), and π* (dipolarity/polarizability). In this study, a good linear relationship was obtained between protonation constants (on the logarithmic scale) and dielectric constant (ɛ) of the water-methanol mixed solvents. It was found that the dualparameter correlation between log10K,s and π*, β give us the best result in various volume fractions of methanol for water-methanol mixed solvent. Finally, the results are discussed in terms of the effect of the solvent on the protonation constants.

The lithium atom effect on the optical and structural properties of the Li@C 60 molecule are inve... more The lithium atom effect on the optical and structural properties of the Li@C 60 molecule are investigated using PPP (Pariser-Parr-Pople) and SSH (Su-Schrieffer-Heeger) models. In addition the movement of lithium atom effect on mentioned properties of Li@C 60 is calculated using the HF-CI-SOS (Sum-OverState) and SSH methods. Our calculations indicated that the Na atom effect on the (first) polarizability and the bonds length of C 60 is dramatic. This study proposes such a novel way to synthesize and design new NLO materials by using the alkali atom

Indian Journal of Physics, 2013

A theoretical study of quantum transport through Li@C59X (X = B or N) molecular junction is prese... more A theoretical study of quantum transport through Li@C59X (X = B or N) molecular junction is presented by applying Keldysh nonequilibrium Green’s function formalism. The effects of doped atom, size quantization and position of Lithium on electronic transport are considered. By incorporating an extra atom at center of fullerene molecule, it is possible to control current in loops and hence the progress of transport. At low applied voltage (−1 to 1 V), doping and quantum confinement of the encaged atom in fullerene increase current. Also coupling through N atoms as compared to coupling through B atoms increases it more.

Indian Journal of Physics, 2013

A theoretical study of quantum transport through Li@C59X (X = B or N) molecular junction is prese... more A theoretical study of quantum transport through Li@C59X (X = B or N) molecular junction is presented by applying Keldysh nonequilibrium Green’s function formalism. The effects of doped atom, size quantization and position of Lithium on electronic transport are considered. By incorporating an extra atom at center of fullerene molecule, it is possible to control current in loops and hence the progress of transport. At low applied voltage (−1 to 1 V), doping and quantum confinement of the encaged atom in fullerene increase current. Also coupling through N atoms as compared to coupling through B atoms increases it more.

Indian Journal of Physics, 2022

Indian Journal of Physics, 2022

Applied and Computational Mechanics, 2019

The accelerating fields (e. g. centrifugal acceleration and constant acceleration) can change the... more The accelerating fields (e. g. centrifugal acceleration and constant acceleration) can change the physical performance of nano-sensors significantly. Herein, a new size-dependent model is developed to investigate the scale-dependent dynamic behavior of nanowire-fabricated sensor operated in an accelerating field. The scale-dependent equation of motion is developed by employing a consolidation of the strain gradient elasticity (SGE) and the Gurtin–Murdoch theory (GMT). A semi-analytical solution is extracted for calculating the stability parameters. Effects of different phenomena including centrifugal force, microstructure dependency, surface layer, length-scale-parameter, dispersion forces, squeezed film damping on the dynamic stability parameters are demonstrated.

Vacancies occur naturally in all crystalline materials. A vacancy is a point defect in a crystal ... more Vacancies occur naturally in all crystalline materials. A vacancy is a point defect in a crystal in which an atom is removed at one of the lattice sites. The defect could be imported during the synthesis of the material or be added by defect engineering. In this paper by employing the density functional theory as well as the non-equilibrium Green’s function approach, the structure and electronic properties of the perfect and defected BN nanosheet would be obtained and compared. Besides, the influence of the vacancy defect position is evaluated. For this purpose, the defect is considered at the center, left, and right hand sides of the nanosheet. It is seen that the electric current changes by changing the position of the vacancy defect, which is related to the electronic structures of BN nanosheets. In addition, the transmission and conductance for BN nanosheets with vacancy continuously change by changing the bias voltage. The obtained results can benefit the design and implementat...

Vacancies occur naturally in all crystalline materials. A vacancy is a point defect in a crystal ... more Vacancies occur naturally in all crystalline materials. A vacancy is a point defect in a crystal in which an atom is removed at one of the lattice sites. The defect could be imported during the synthesis of the material or be added by defect engineering. In this paper by employing the density functional theory as well as the non-equilibrium Green’s function approach, the structure and electronic properties of the perfect and defected BN nanosheet would be obtained and compared. Besides, the influence of the vacancy defect position is evaluated. For this purpose, the defect is considered at the center, left, and right hand sides of the nanosheet. It is seen that the electric current changes by changing the position of the vacancy defect, which is related to the electronic structures of BN nanosheets. In addition, the transmission and conductance for BN nanosheets with vacancy continuously change by changing the bias voltage. The obtained results can benefit the design and implementat...

Vacancies occur naturally in all crystalline materials. A vacancy is a point defect in a crystal ... more Vacancies occur naturally in all crystalline materials. A vacancy is a point defect in a crystal in which an atom is removed at one of the lattice sites. The defect could be imported during the synthesis of the material or be added by defect engineering. In this paper by employing the density functional theory as well as the non-equilibrium Green’s function approach, the structure and electronic properties of the perfect and defected BN nanosheet would be obtained and compared. Besides, the influence of the vacancy defect position is evaluated. For this purpose, the defect is considered at the center, left, and right hand sides of the nanosheet. It is seen that the electric current changes by changing the position of the vacancy defect, which is related to the electronic structures of BN nanosheets. In addition, the transmission and conductance for BN nanosheets with vacancy continuously change by changing the bias voltage. The obtained results can benefit the design and implementat...

We have investigated the electronic transport properties of molecular junctions constructed by op... more We have investigated the electronic transport properties of molecular junctions constructed by open and closed peapods molecules. In addition have investigation behavior NDR in the open and closed peapods. Our results indicate that the absence of Coulomb interaction decreases current and shifts the NDR behavior to higher voltage.

We have investigated the electronic transport properties of molecular junctions constructed by op... more We have investigated the electronic transport properties of molecular junctions constructed by open and closed peapods molecules. In addition have investigation behavior NDR in the open and closed peapods. Our results indicate that the absence of Coulomb interaction decreases current and shifts the NDR behavior to higher voltage.

Indian Journal of Physics, 2017

This study was conducted to consider the electronic transport properties of the N 36 B 36 molecul... more This study was conducted to consider the electronic transport properties of the N 36 B 36 molecule, using the Green's function method based on the GW model. The number, width, height and position of density of state peaks are dramatically dependent on the correlation effect, the contact type and symmetric properties of the molecule. Also, negative differential resistance behavior was observed for all modes in voltages 4.4 V (-4.5 V) to 4.7 V (-4.7 V). The N 36 B 36 molecule behaves as an insulator where the total current becomes zero for the same values of the gate voltages but acts as a metal at other values. Therefore, the physical picture of electron conduction may change in N 36 B 36-based molecular devices and it could behave as a semiconductor.

Applied and Computational Mechanics, 2019

The accelerating fields (e. g. centrifugal acceleration and constant acceleration) can change the... more The accelerating fields (e. g. centrifugal acceleration and constant acceleration) can change the physical performance of nano-sensors significantly. Herein, a new size-dependent model is developed to investigate the scale-dependent dynamic behavior of nanowire-fabricated sensor operated in an accelerating field. The scale-dependent equation of motion is developed by employing a consolidation of the strain gradient elasticity (SGE) and the Gurtin–Murdoch theory (GMT). A semi-analytical solution is extracted for calculating the stability parameters. Effects of different phenomena including centrifugal force, microstructure dependency, surface layer, length-scale-parameter, dispersion forces, squeezed film damping on the dynamic stability parameters are demonstrated.

Applied and Computational Mechanics, 2019

The accelerating fields (e. g. centrifugal acceleration and constant acceleration) can change the... more The accelerating fields (e. g. centrifugal acceleration and constant acceleration) can change the physical performance of nano-sensors significantly. Herein, a new size-dependent model is developed to investigate the scale-dependent dynamic behavior of nanowire-fabricated sensor operated in an accelerating field. The scale-dependent equation of motion is developed by employing a consolidation of the strain gradient elasticity (SGE) and the Gurtin–Murdoch theory (GMT). A semi-analytical solution is extracted for calculating the stability parameters. Effects of different phenomena including centrifugal force, microstructure dependency, surface layer, length-scale-parameter, dispersion forces, squeezed film damping on the dynamic stability parameters are demonstrated.

Indian Journal of Physics, 2017

This study was conducted to consider the electronic transport properties of the N 36 B 36 molecul... more This study was conducted to consider the electronic transport properties of the N 36 B 36 molecule, using the Green's function method based on the GW model. The number, width, height and position of density of state peaks are dramatically dependent on the correlation effect, the contact type and symmetric properties of the molecule. Also, negative differential resistance behavior was observed for all modes in voltages 4.4 V (-4.5 V) to 4.7 V (-4.7 V). The N 36 B 36 molecule behaves as an insulator where the total current becomes zero for the same values of the gate voltages but acts as a metal at other values. Therefore, the physical picture of electron conduction may change in N 36 B 36-based molecular devices and it could behave as a semiconductor.

Journal of the Mexican Chemical Society, 2019

The protonation constants of the betanin (pKa1, pKa2, and pKa3) were determined in mixed solvent ... more The protonation constants of the betanin (pKa1, pKa2, and pKa3) were determined in mixed solvent of water and methanol containing 0, 10, 20, 30, 40, 50, 60, 70, and 80 % (v/v) methanol, using a combination of the spectrophotometric and potentiometric methods at T = 25 ºC and constant ionic strength (0.1 mol.dm-3 NaClO4). The obtained protonation constants were analyzed using Kamlet, Abboud, and Taft parameters. KAT parameters are α (hydrogen-bond donor acidity), β (hydrogen-bond acceptor basicity), and π* (dipolarity/polarizability). In this study, a good linear relationship was obtained between protonation constants (on the logarithmic scale) and dielectric constant (ɛ) of the water-methanol mixed solvents. It was found that the dualparameter correlation between log10K,s and π*, β give us the best result in various volume fractions of methanol for water-methanol mixed solvent. Finally, the results are discussed in terms of the effect of the solvent on the protonation constants.

Indian Journal of Physics, 2017

This study was conducted to consider the electronic transport properties of the N 36 B 36 molecul... more This study was conducted to consider the electronic transport properties of the N 36 B 36 molecule, using the Green's function method based on the GW model. The number, width, height and position of density of state peaks are dramatically dependent on the correlation effect, the contact type and symmetric properties of the molecule. Also, negative differential resistance behavior was observed for all modes in voltages 4.4 V (-4.5 V) to 4.7 V (-4.7 V). The N 36 B 36 molecule behaves as an insulator where the total current becomes zero for the same values of the gate voltages but acts as a metal at other values. Therefore, the physical picture of electron conduction may change in N 36 B 36-based molecular devices and it could behave as a semiconductor.

IEEE Transactions on Nuclear Science, 2016

We report an experimental investigation on the effects of Ce-codoping in determining the radiatio... more We report an experimental investigation on the effects of Ce-codoping in determining the radiation response of germanosilicate and phosphosilicate Optical Fibers (OFs) in the UV-Visible domain and up to doses of MGy. We show that the addition of Ce strongly impacts the Radiation Induced Attenuation (RIA) of both types of fibers. In the first case the radiation induced losses increase, whereas in the second one decrease. By combining the online RIA measurements with the Electron Paramagnetic Resonance (EPR) ones, we are able to infer the basic microscopic mechanisms taking place under irradiation, which involve the cerium codopant and some of the known Ge-related or P-related defects. More precisely, we found that part of the Ce atoms are incorporated in the glass matrix as ions by the production process and act as electron donor centers under irradiation. Consequently, the concentrations of radiation induced hole centers of Ge and P are drastically reduced. The reported results give an insight into possible ways of exploiting Ce codoping to control the radiation sensitivity of the OFs. Moreover, the OFs doped with cerium and phosphorous show a strongly reduced saturation effect at high radiation doses that make them a potential candidate for RIA-based dosimetry applications in a wide range of radiation doses.

The lithium atom effect on the optical and structural properties of the Li@C 60 molecule are inve... more The lithium atom effect on the optical and structural properties of the Li@C 60 molecule are investigated using PPP (Pariser-Parr-Pople) and SSH (Su-Schrieffer-Heeger) models. In addition the movement of lithium atom effect on mentioned properties of Li@C 60 is calculated using the HF-CI-SOS (Sum-OverState) and SSH methods. Our calculations indicated that the Na atom effect on the (first) polarizability and the bonds length of C 60 is dramatic. This study proposes such a novel way to synthesize and design new NLO materials by using the alkali atom

Journal of the Mexican Chemical Society, 2019

The protonation constants of the betanin (pKa1, pKa2, and pKa3) were determined in mixed solvent ... more The protonation constants of the betanin (pKa1, pKa2, and pKa3) were determined in mixed solvent of water and methanol containing 0, 10, 20, 30, 40, 50, 60, 70, and 80 % (v/v) methanol, using a combination of the spectrophotometric and potentiometric methods at T = 25 ºC and constant ionic strength (0.1 mol.dm-3 NaClO4). The obtained protonation constants were analyzed using Kamlet, Abboud, and Taft parameters. KAT parameters are α (hydrogen-bond donor acidity), β (hydrogen-bond acceptor basicity), and π* (dipolarity/polarizability). In this study, a good linear relationship was obtained between protonation constants (on the logarithmic scale) and dielectric constant (ɛ) of the water-methanol mixed solvents. It was found that the dualparameter correlation between log10K,s and π*, β give us the best result in various volume fractions of methanol for water-methanol mixed solvent. Finally, the results are discussed in terms of the effect of the solvent on the protonation constants.

The lithium atom effect on the optical and structural properties of the Li@C 60 molecule are inve... more The lithium atom effect on the optical and structural properties of the Li@C 60 molecule are investigated using PPP (Pariser-Parr-Pople) and SSH (Su-Schrieffer-Heeger) models. In addition the movement of lithium atom effect on mentioned properties of Li@C 60 is calculated using the HF-CI-SOS (Sum-OverState) and SSH methods. Our calculations indicated that the Na atom effect on the (first) polarizability and the bonds length of C 60 is dramatic. This study proposes such a novel way to synthesize and design new NLO materials by using the alkali atom

Indian Journal of Physics, 2013

A theoretical study of quantum transport through Li@C59X (X = B or N) molecular junction is prese... more A theoretical study of quantum transport through Li@C59X (X = B or N) molecular junction is presented by applying Keldysh nonequilibrium Green’s function formalism. The effects of doped atom, size quantization and position of Lithium on electronic transport are considered. By incorporating an extra atom at center of fullerene molecule, it is possible to control current in loops and hence the progress of transport. At low applied voltage (−1 to 1 V), doping and quantum confinement of the encaged atom in fullerene increase current. Also coupling through N atoms as compared to coupling through B atoms increases it more.

Indian Journal of Physics, 2013

A theoretical study of quantum transport through Li@C59X (X = B or N) molecular junction is prese... more A theoretical study of quantum transport through Li@C59X (X = B or N) molecular junction is presented by applying Keldysh nonequilibrium Green’s function formalism. The effects of doped atom, size quantization and position of Lithium on electronic transport are considered. By incorporating an extra atom at center of fullerene molecule, it is possible to control current in loops and hence the progress of transport. At low applied voltage (−1 to 1 V), doping and quantum confinement of the encaged atom in fullerene increase current. Also coupling through N atoms as compared to coupling through B atoms increases it more.