Masoud Bezi Javan | Golestan (original) (raw)
Papers by Masoud Bezi Javan
Adsorption-journal of The International Adsorption Society, Feb 1, 2019
In this study, we have investigated the adsorption and dissociation of four small gas molecules i... more In this study, we have investigated the adsorption and dissociation of four small gas molecules including HCOH, H 2 S, NH 3 , and O 2 on Al 12 P 12 fullerene using density functional theory (DFT). The computations have been performed with B3LYP-D and M06-2X levels of theory and have been calculated with the 6-311++G** basis set. The adsorption of HCOH, H 2 S, NH 3 , and O 2 molecules can be attributed to the chemical and physical behavior of these molecules. The computational results show that the dissociation energies of HCOH and H 2 S on the surface of Al 12 P 12 fullerene were found more negative than those of their adsorption. On the contrary, the adsorption energies of O 2 and NH 3 on the surface of Al 12 P 12 fullerene were found to be more negative than those of their dissociation. The results also indicate that the differences between calculated energies at both levels are negligible. The complex bonds between all molecules and Al 12 P 12 fullerene have been formed due to the charge transfer that occurred during these interactions. According to the computations and the plots of total density of state (TDOS), the results indicate that Al 12 P 12 fullerene is slightly sensitive toward HCOH and H 2 S molecules.
New Journal of Chemistry, 2020
Materials Science and Engineering: C, Nov 1, 2018
The present work reports the adsorption of serine in the neutral and zwitterionic forms on the pu... more The present work reports the adsorption of serine in the neutral and zwitterionic forms on the pure and Ptdecorated B 12 N 12 fullerenes by means of density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. The binding energy of serine over the fullerene has been studied through its hydroxyl (-OH), carboxyl (-COOH), and amine (-NH 2) functional groups. Based on our analysis, the binding energy of serine in zwitterionic form (F: −1.52 eV) on B 12 N 12 fullerene is less stable than that of the neutral form (C: −1.61 eV) using the M06-2X functional. Our results indicated that the most stable chemisorption state for serine is through its amine group (I: −2.49 eV) interacting with the Pt-decorated B 12 N 12 fullerene in comparison with the carbonyl group (J: −1.92 eV). The conductivity of the B 12 N 12 and Pt-decorated B 12 N 12 fullerenes is influenced by the energy band gap variation when serine is adsorbed upon the outer surface of fullerenes. Understanding the adsorption of serine on B 12 N 12 and Pt-decorated B 12 N 12 fullerenes provide fundamental knowledge for future applications in biomolecules and metal surfaces.
![Research paper thumbnail of Effect of the embedded atom on the electronic, optical properties and kinetic stability of [3,6]silaprismane](https://attachments.academia-assets.com/119376983/thumbnails/1.jpg)
](Chemical Physics, Apr 1, 2017
Journal of Molecular Structure, Dec 1, 2018
The crystal structure of 4-Bromo-2-(2,5-dichloro-phenylimino)-phenol (BDP) have been characterize... more The crystal structure of 4-Bromo-2-(2,5-dichloro-phenylimino)-phenol (BDP) have been characterized by spectroscopic techniques and computationally by the density functional theory (DFT) method.
Journal of Alloys and Compounds, Feb 1, 2018
Physics Letters, Oct 1, 2012
ABSTRACT We present electronic and optical properties of the hydrogen terminated gallium arsenide... more ABSTRACT We present electronic and optical properties of the hydrogen terminated gallium arsenide nanoparticles using time dependent density functional theory (TD-DFT). The electronic and optical properties of the GaAs nanoparticles were calculated at presence of the uniform external electric field in the range from 0 to 0.51 V/Å. The induced electric filed can decrease the HOMO–LUMO gap of the nanoparticles and the mount of these reductions increases with gain of the electric field strength.
Arabian Journal of Chemistry, 2021
Arabian Journal of Chemistry, 2021
Journal of Molecular Liquids, 2021
Abstract In this study, geometries, binding, optical and electronic features and charge-transfer ... more Abstract In this study, geometries, binding, optical and electronic features and charge-transfer characteristics of magnesium oxide nanotubes (MgONTs) interacting with uracil pyrimidine were evaluated in both vacuum and solvent (water and toluene) environments by using density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations. The binding energy of uracil was estimated to be in a range of −0.543 to −1.864 eV in vacuum, −0.347 to −1.709 eV in toluene, and −0.193 to −1.592 eV in water environments. Furthermore, the values of the binding and reaction energies are all negative meaning that the binding of uracil on MgONT is energetically favorable and the synthesis of the complex structure is possible. The results illustrate that the adsorption energy values of uracil on MgONT also follow the order of vacuum > toluene > water. Our analysis demonstrates that solvent polarity is so significant on the stability and reactivity of uracil. In contrast to vacuum and toluene environments, the dipole moment value of MgONT in water environment was significantly increased upon adsorption of uracil. Our findings illustrate that MgONT was more sensitive for detecting the uracil in vacuum environment than water and toluene environments to exploit as a biochemical sensor.
Physica E: Low-dimensional Systems and Nanostructures, 2020
Structural Chemistry, 2020
Herein, we evaluated the adsorption of thiazole over the surface of BC 2 N nanotube using PBE and... more Herein, we evaluated the adsorption of thiazole over the surface of BC 2 N nanotube using PBE and M06-2X functionals and 6-311G** standard basis set. We considered one and two thiazole molecules over the outer sidewall of BC 2 N nanotube. Furthermore, we found that the adsorption energy of thiazole (state II) from its nitrogen head on the boron atom of BC 2 N nanotube is greater than other states (about − 0.90 eV by PBE and − 1.09 eV by M06-2X functional). It was found that the energy gap of BC 2 N nanotube is significantly reduced from 0.61 to 0.25 eV after the thiazole adsorption (state II). Our results also indicated that the electronic and optical properties of BC 2 N nanotube are significantly altered on the adsorption of thiazole.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2021
Surface and Interface Analysis, 2020
This study provides details of the electronic and optical structures and binding energies of sari... more This study provides details of the electronic and optical structures and binding energies of sarin (SF) and chlorosarin (SC) with Al–N and Al–P surfaces of Al12N12 and Al12P12 nanoclusters in the gas phase. The adsorption mechanism of SF and SC on these nanoclusters containing the Al3+ central cation was studied. Optimized geometries and thermodynamic parameters of SF and SC adsorption complexes were calculated. SF and SC are chemisorbed on these nanoclusters because of the formation of PO···Al bonds. The chemical bond is formed between an oxygen atom of SF and SC and an aluminum atom of fullerene‐likes (chemisorption). However, the binding energies of the complexes with the Al12N12 nanocluster are larger than these values for the Al12P12 nanocluster. The interaction enthalpy and Gibbs free energy of all studied systems were found to be negative. We can conclude that SF and SC will be adsorbed preferably on Al12N12 nanocluster.
New Journal of Chemistry, 2020
The interaction energies and optoelectronic properties of sarin (SF) and chlorosarin (SC) on the ... more The interaction energies and optoelectronic properties of sarin (SF) and chlorosarin (SC) on the B12N12 with and without the presence of an electric field have been studied using density functional theory (DFT) calculations.
Physica B: Condensed Matter, 2019
Russian Journal of Inorganic Chemistry, 2019
Effects of Al doping on the structural, optical, and electronic properties of Mg 12 O 12 nanoclus... more Effects of Al doping on the structural, optical, and electronic properties of Mg 12 O 12 nanocluster have been investigated using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. It is found that for all stable structures, the doped nanocluster with five Al atoms has a larger binding energy of-5.22 and-5.06 eV evaluated by M06-2X and B97D functional, respectively. Both M06-2X and B97D functional exhibited that the Al substituted at the Mg-site can alter the energy gap of the nanocluster in comparison with unstable O sites. With substituting four Al atoms at the Mg sites of the nanocluster, the changes in the energy gap is significantly large than other states. More details on the dopant effects, charge population and electronic structure evolution with the variation of the Al concentration of doping are discussed in the context.
Journal of Structural Chemistry, 2019
Journal of Molecular Structure, 2018
With due attention to adsorption of proteins on the nanoparticles surface and the formation of na... more With due attention to adsorption of proteins on the nanoparticles surface and the formation of nanoparticle-protein corona, investigation of nanoparticles toxicity on the structure of proteins is important. Therefore, this work was done to evaluate toxicity of Zinc oxide nanoparticles (ZnO NPs) on the structure of human serum albumin (HSA) through in vitro and in silico studies. First, ZnO NPs were synthesized using hydrothermal method and their size and morphology were determined by SEM and TEM methods and then to study its toxicity on the HSA structure were used UV-Vis and fluorescence spectroscopy. In order to interpret experimental results and interactions of ZnO NP with HSA at the atomistic level was used molecular dynamics (md) simulation. The obtained images from SEM and TEM showed that ZnO NPs were nanosheet with size of less than 40 nm. The results of spectroscopic studies showed ZnO NPs lead to significant conformational changes in the protein's absorption and emission...
Adsorption-journal of The International Adsorption Society, Feb 1, 2019
In this study, we have investigated the adsorption and dissociation of four small gas molecules i... more In this study, we have investigated the adsorption and dissociation of four small gas molecules including HCOH, H 2 S, NH 3 , and O 2 on Al 12 P 12 fullerene using density functional theory (DFT). The computations have been performed with B3LYP-D and M06-2X levels of theory and have been calculated with the 6-311++G** basis set. The adsorption of HCOH, H 2 S, NH 3 , and O 2 molecules can be attributed to the chemical and physical behavior of these molecules. The computational results show that the dissociation energies of HCOH and H 2 S on the surface of Al 12 P 12 fullerene were found more negative than those of their adsorption. On the contrary, the adsorption energies of O 2 and NH 3 on the surface of Al 12 P 12 fullerene were found to be more negative than those of their dissociation. The results also indicate that the differences between calculated energies at both levels are negligible. The complex bonds between all molecules and Al 12 P 12 fullerene have been formed due to the charge transfer that occurred during these interactions. According to the computations and the plots of total density of state (TDOS), the results indicate that Al 12 P 12 fullerene is slightly sensitive toward HCOH and H 2 S molecules.
New Journal of Chemistry, 2020
Materials Science and Engineering: C, Nov 1, 2018
The present work reports the adsorption of serine in the neutral and zwitterionic forms on the pu... more The present work reports the adsorption of serine in the neutral and zwitterionic forms on the pure and Ptdecorated B 12 N 12 fullerenes by means of density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. The binding energy of serine over the fullerene has been studied through its hydroxyl (-OH), carboxyl (-COOH), and amine (-NH 2) functional groups. Based on our analysis, the binding energy of serine in zwitterionic form (F: −1.52 eV) on B 12 N 12 fullerene is less stable than that of the neutral form (C: −1.61 eV) using the M06-2X functional. Our results indicated that the most stable chemisorption state for serine is through its amine group (I: −2.49 eV) interacting with the Pt-decorated B 12 N 12 fullerene in comparison with the carbonyl group (J: −1.92 eV). The conductivity of the B 12 N 12 and Pt-decorated B 12 N 12 fullerenes is influenced by the energy band gap variation when serine is adsorbed upon the outer surface of fullerenes. Understanding the adsorption of serine on B 12 N 12 and Pt-decorated B 12 N 12 fullerenes provide fundamental knowledge for future applications in biomolecules and metal surfaces.
Chemical Physics, Apr 1, 2017
Journal of Molecular Structure, Dec 1, 2018
The crystal structure of 4-Bromo-2-(2,5-dichloro-phenylimino)-phenol (BDP) have been characterize... more The crystal structure of 4-Bromo-2-(2,5-dichloro-phenylimino)-phenol (BDP) have been characterized by spectroscopic techniques and computationally by the density functional theory (DFT) method.
Journal of Alloys and Compounds, Feb 1, 2018
Physics Letters, Oct 1, 2012
ABSTRACT We present electronic and optical properties of the hydrogen terminated gallium arsenide... more ABSTRACT We present electronic and optical properties of the hydrogen terminated gallium arsenide nanoparticles using time dependent density functional theory (TD-DFT). The electronic and optical properties of the GaAs nanoparticles were calculated at presence of the uniform external electric field in the range from 0 to 0.51 V/Å. The induced electric filed can decrease the HOMO–LUMO gap of the nanoparticles and the mount of these reductions increases with gain of the electric field strength.
Arabian Journal of Chemistry, 2021
Arabian Journal of Chemistry, 2021
Journal of Molecular Liquids, 2021
Abstract In this study, geometries, binding, optical and electronic features and charge-transfer ... more Abstract In this study, geometries, binding, optical and electronic features and charge-transfer characteristics of magnesium oxide nanotubes (MgONTs) interacting with uracil pyrimidine were evaluated in both vacuum and solvent (water and toluene) environments by using density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations. The binding energy of uracil was estimated to be in a range of −0.543 to −1.864 eV in vacuum, −0.347 to −1.709 eV in toluene, and −0.193 to −1.592 eV in water environments. Furthermore, the values of the binding and reaction energies are all negative meaning that the binding of uracil on MgONT is energetically favorable and the synthesis of the complex structure is possible. The results illustrate that the adsorption energy values of uracil on MgONT also follow the order of vacuum > toluene > water. Our analysis demonstrates that solvent polarity is so significant on the stability and reactivity of uracil. In contrast to vacuum and toluene environments, the dipole moment value of MgONT in water environment was significantly increased upon adsorption of uracil. Our findings illustrate that MgONT was more sensitive for detecting the uracil in vacuum environment than water and toluene environments to exploit as a biochemical sensor.
Physica E: Low-dimensional Systems and Nanostructures, 2020
Structural Chemistry, 2020
Herein, we evaluated the adsorption of thiazole over the surface of BC 2 N nanotube using PBE and... more Herein, we evaluated the adsorption of thiazole over the surface of BC 2 N nanotube using PBE and M06-2X functionals and 6-311G** standard basis set. We considered one and two thiazole molecules over the outer sidewall of BC 2 N nanotube. Furthermore, we found that the adsorption energy of thiazole (state II) from its nitrogen head on the boron atom of BC 2 N nanotube is greater than other states (about − 0.90 eV by PBE and − 1.09 eV by M06-2X functional). It was found that the energy gap of BC 2 N nanotube is significantly reduced from 0.61 to 0.25 eV after the thiazole adsorption (state II). Our results also indicated that the electronic and optical properties of BC 2 N nanotube are significantly altered on the adsorption of thiazole.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2021
Surface and Interface Analysis, 2020
This study provides details of the electronic and optical structures and binding energies of sari... more This study provides details of the electronic and optical structures and binding energies of sarin (SF) and chlorosarin (SC) with Al–N and Al–P surfaces of Al12N12 and Al12P12 nanoclusters in the gas phase. The adsorption mechanism of SF and SC on these nanoclusters containing the Al3+ central cation was studied. Optimized geometries and thermodynamic parameters of SF and SC adsorption complexes were calculated. SF and SC are chemisorbed on these nanoclusters because of the formation of PO···Al bonds. The chemical bond is formed between an oxygen atom of SF and SC and an aluminum atom of fullerene‐likes (chemisorption). However, the binding energies of the complexes with the Al12N12 nanocluster are larger than these values for the Al12P12 nanocluster. The interaction enthalpy and Gibbs free energy of all studied systems were found to be negative. We can conclude that SF and SC will be adsorbed preferably on Al12N12 nanocluster.
New Journal of Chemistry, 2020
The interaction energies and optoelectronic properties of sarin (SF) and chlorosarin (SC) on the ... more The interaction energies and optoelectronic properties of sarin (SF) and chlorosarin (SC) on the B12N12 with and without the presence of an electric field have been studied using density functional theory (DFT) calculations.
Physica B: Condensed Matter, 2019
Russian Journal of Inorganic Chemistry, 2019
Effects of Al doping on the structural, optical, and electronic properties of Mg 12 O 12 nanoclus... more Effects of Al doping on the structural, optical, and electronic properties of Mg 12 O 12 nanocluster have been investigated using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. It is found that for all stable structures, the doped nanocluster with five Al atoms has a larger binding energy of-5.22 and-5.06 eV evaluated by M06-2X and B97D functional, respectively. Both M06-2X and B97D functional exhibited that the Al substituted at the Mg-site can alter the energy gap of the nanocluster in comparison with unstable O sites. With substituting four Al atoms at the Mg sites of the nanocluster, the changes in the energy gap is significantly large than other states. More details on the dopant effects, charge population and electronic structure evolution with the variation of the Al concentration of doping are discussed in the context.
Journal of Structural Chemistry, 2019
Journal of Molecular Structure, 2018
With due attention to adsorption of proteins on the nanoparticles surface and the formation of na... more With due attention to adsorption of proteins on the nanoparticles surface and the formation of nanoparticle-protein corona, investigation of nanoparticles toxicity on the structure of proteins is important. Therefore, this work was done to evaluate toxicity of Zinc oxide nanoparticles (ZnO NPs) on the structure of human serum albumin (HSA) through in vitro and in silico studies. First, ZnO NPs were synthesized using hydrothermal method and their size and morphology were determined by SEM and TEM methods and then to study its toxicity on the HSA structure were used UV-Vis and fluorescence spectroscopy. In order to interpret experimental results and interactions of ZnO NP with HSA at the atomistic level was used molecular dynamics (md) simulation. The obtained images from SEM and TEM showed that ZnO NPs were nanosheet with size of less than 40 nm. The results of spectroscopic studies showed ZnO NPs lead to significant conformational changes in the protein's absorption and emission...