sima shishvan | Islamic Azad University, Science and Research Branch (original) (raw)

Papers by sima shishvan

Interaction of H 2 O molecule and BN fullerene like structures was studied based on the density f... more Interaction of H 2 O molecule and BN fullerene like structures was studied based on the density functional theory. The H 2 O molecule is adsorbed on the surface of BN fullerene like structures. All calculations were performed using DFT within M062X method and has been widely used in the nanostructure studies. 6 - 311G** all electron basis sets were used for the optimization, frontier molecular orbital (FMO) analyses, and energy calculat ions. The adsorption energies of H2O on B 16 N 16 and B 24 N 24 fullerene – like structures via O to B atoms were estimated to ranging from 0.694 eV to - 0.923 eV and - 0.459 eV to - 0.605 eV respectively, and via H atoms of H2O to B atoms were estimated to ranging from - 0.694 eV to - 0.921 eV and - 0.593eV to - 0.599 eV r espectively. The most stable adsorption configurations are those in which the O or H atoms of H 2 O are adsorbed to the B atoms of B 16 N 16 and B 24 N 24 fullerenes – like structures. The HOMO LUMO gap of H 2 O adsorption energie...

The 5th Iranian conference on Bioinformatics, May 21, 2014

Interaction of H2O molecule and BN fullerene like structures was studied based on the density fun... more Interaction of H2O molecule and BN fullerene like structures was studied based on the density functional theory. The H2O molecule is adsorbed on the surface of BN fullerene like structures. All calculations were performed using DFT within M062X method and has been widely used in the nanostructure studies. 6-311G** all electron basis sets were used for the optimization, frontier molecular orbital (FMO) analyses, and energy calculations. The adsorption energies of H2O on B16N16 and B24N24 fullerene – like structures via O to B atoms were estimated to ranging from -0.694 eV to -0.923 eV and -0.459 eV to -0.605 eV respectively, and via H atoms of H2O to B atoms were estimated to ranging from -0.694 eV to -0.921 eV and -0.593 eV to -0.599 eV respectively. The most stable adsorption configurations are those in which the O or H atoms of H2O are adsorbed to the B atoms of B16N16 and B24N24 fullerenes – like structures. The HOMO-LUMO gap of H2O adsorption energies on BN fullerene like structures i.e. B16N16 and B24N24 are about 8.90 eV and 8.58 eV has reduced by as much as 0.21eV and 0.17 eV compared to that of the pristine B16N16 and B24N24 respectively.

9th Iranian Annual Seminar Of Electrochemistry, Dec 4, 2013

Hydrogen has thus been conceived as a clean fuel source as against the oil and natural gas resour... more Hydrogen has thus been conceived as a clean fuel source as against the oil and natural gas resources and unlike the latter, seldom pollutes the environment. BN fullerene materials would store H2 molecule easier than carbon fullerene materials, and its stability for high temperature would be good. The purpose of the present work is to investigate hydrogen gas storage and adsorption it on the BN nanocluster i.e. B16N16 and B24N24, Li+@B16N16 and Li+@B24N24 by DFT/ M062X/6-311G (D, P) with Gaussian 09 software. We have calculated the HOMO-LUMO and Band gap and adsorption energies, Dipole moments and charge transfers. In the next stage we compare two these groups from the point view of adsorption energy. According to this work, it can be seen by placing Li+ within B16N16 and B24N24 nanofullerenes like structures, the adsorption energy is much than to the case where the Li+ cation is not. We have find the highest absorbed energy for H2/Li+@B24N24 among them and the highest dipole moment is belong to Li+@B16N16-H2 .

ECSI, Dec 4, 2013

We have studied the adsorption of carbon monoxide (CO) on Potassium Boron Nitride fullerens like ... more We have studied the adsorption of carbon monoxide (CO) on Potassium Boron Nitride fullerens like nanoclusters (B16N16, B24N24, K+@B16N16 and K+@B24N24) by using of density functional theory (DFT) through M062X functional and 6-311G** basis set. The adsorption energies of CO were estimated to ranging from -0.111 to -0.091eV and -0.487 to -0.663 eV for B16N16, B24N24 and K+@B16N16, K+@B24N24 respectively. The most stable adsorption conﬁgurations are those in which the C atom of carbon monoxide are close to the B atom of the surface of Boron Nitride endofullrenes like. It was found that the Boron Nitride endofullrenes like act selectively against the CO gaseous molecule. From four structures, electrical conductivity of K+@B16N16 and K+@B24N24 are sensitive to CO gaseous molecule. Thus, it was deduced that the K+@B16N16 and K+@B24N24 cluster might selectively detect the CO molecule in the presence of B16N16 and B24N24 nanocages and their adsorption energy are located in the range of physical absorption, it can be considered the K+@B16N16 and K+@B24N24 as candidate sensors for CO molecule and this topic is related to K+ within nanaocage that the properties of nanocage as a sensor have been improved.

The Iranian Annual Seminar Of Electrochemistry, Dec 4, 2013

We have studied the adsorption of carbon monoxide (CO) on Lithium Boron Nitride fullerens like na... more We have studied the adsorption of carbon monoxide (CO) on Lithium Boron Nitride fullerens like nanoclusters (B16N16, B24N24, Li+@B16N16 and Li+@B24N24) by using of density functional theory (DFT) through M062X functional and 6-311G** basis set. The adsorption energies of CO were estimated to ranging from -0.111 to -0.091eV and -0.487 to -0.663 eV for B16N16, B24N24 and Li+@B16N16, Li+@B24N24 respectively. The most stable adsorption conﬁgurations are those in which the C atom of carbon monoxide are close to the B atom of the surface of Boron Nitride endofullrenes like. It was found that the Boron Nitride endofullrenes like act selectively against the CO gaseous molecule. From four structures electrical conductivity of Li+@B16N16 and Li+@B24N24 are sensitive to CO gaseous molecule. Thus, it was deduced that the Li+@B16N16 and Li+@B24N24 cluster might selectively detect the CO molecule in the presence of B16N16 and B24N24 nanocages and their adsorption energy are located in the range of physical absorption, it can be considered the Li+@B16N16 and Li+@B24N24 as candidate sensors for CO molecule and this topic is related to Li+ within nanaocage that the properties of nanocage as a sensor have been improved.

7th Iranian Fuel Cell Seminar Qeshm - Iran, Feb 26, 2014

The purpose of the present work is to investigate interaction energies and band gaps of 3 memb... more The purpose of the present work is to investigate interaction energies and band gaps of 3 members of group IA and Hydrogen in the form of cationic within B16N16 i.e. Li+@ B16N16, Na+@ B16N16, K+@B16N16 and H+@ B16N16 by DFT/ B3LYP/6-311G (D, P) with Gaussian 09 software in the Gaseous phase. Among the structures, the most and the least amount of Interaction energy are related to the hydrogen and potassium cations that are located within B16N16 respectively. By placing three cations of the group I within the structure B16N16, decreasing in the energy gap of them does not happen significantly but this decreasing in the energy gap of H+@ B16N16 is very impressive. So that, this structure is likely placed in the category of semiconductors.

The basic need for the survival and growth of living beings in this planet is energy. An uncontro... more The basic need for the survival and growth of living beings in this planet is energy. An uncontrolled usage of the fossil fuels in the various industrial sectors particularly in automobile industry has created panic regarding its availability in future. Dearth of fossil fuel reserves is alarming, as these underground resources are the prime reserves of energy other than the sun. The earth has been suffering from the dual curses of the greenhouse effect, caused due to environmental pollution, as well as shortage of fossil fuel reserves, caused due to excessive use of energy. Under these circumstances for the well-being of human beings scientists have being doing a lot of research on finding alternative sources of energy other than the natural fossil fuel reserves is of high importance. The use of hydrogen as an alternative source of energy is quiet important in this regard. Hydrogen is the third most abundant element on the earth , s surface, found everywhere -on the rocks, soils, air and obviously in water. Hydrogen demonstrates itself as one of the simplest chemical systems and upon combustion produces water as a harmless byproduct. Hydrogen has thus been conceived as a clean fuel source as against the oil and natural gas resources and unlike the latter, seldom pollutes the environment. Moreover, hydrogen has the highest energy density per kilogram in comparison with other combustible fuels, particularly natural gas. However, the use of hydrogen as a fuel source depends on its effective and safe means of storage. Hydrogen is extremely reactive in nature and therefore is not easy to control. It readily participates in combustion process. BN fullerene materials would store H 2 molecule easier than carbon fullerene materials, and its stability for high temperature would be good. The purpose of the present work is to investigate hydrogen gas storage and adsorption it on the BN nanocluster i.e. B 16 N 16 and B 24 N 24 , K + @B 16 N 16 and K + @B 24 N 24 by DFT/ M062X/6-311G (D, P) with Gaussian 09 software. We have calculated the HOMO-LUMO and Band gap and adsorption energy, Dipole moments and charge transfers. In the next stage we compare two these groups from the point view of adsorption energy. According to this work , it can be seen by placing K + within B 16 N 16 and B 24 N 24 nanofullerenes like structures , the adsorption energy is much than to the case where the K + cation is not. We have find the highest dipole moment and absorbed energy for H 2 /K + @B 16 N 16 among them. 2

، 1 ‫ﮔﺮوه‬ ‫ﺷﯿﻤﯽ‬ ‫داﻧﺸﮕﺎه‬ ، ‫رﺟﺎﯾﯽ‬ ‫ﺷﻬﯿﺪ‬ ‫دﺑﯿﺮ‬ ‫ﺗﺮﺑﯿﺖ‬ ‫ﺷﻬﺮ‬ ، ‫ﺗﻬﺮان‬ ‫اﯾﺮان‬ ، * 2 ‫ﮔﺮوه‬ ... more ، 1 ‫ﮔﺮوه‬ ‫ﺷﯿﻤﯽ‬ ‫داﻧﺸﮕﺎه‬ ، ‫رﺟﺎﯾﯽ‬ ‫ﺷﻬﯿﺪ‬ ‫دﺑﯿﺮ‬ ‫ﺗﺮﺑﯿﺖ‬ ‫ﺷﻬﺮ‬ ، ‫ﺗﻬﺮان‬ ‫اﯾﺮان‬ ، * 2 ‫ﮔﺮوه‬ ‫ﺷﯿﻤﯽ‬ ‫داﻧﺸﮕﺎه‬ ، ‫رﺟﺎﯾﯽ‬ ‫ﺷﻬﯿﺪ‬ ‫دﺑﯿﺮ‬ ‫ﺗﺮﺑﯿﺖ‬ ‫ﻣﮭﻢ‬ ‫آﻣﻮﻧﯿﺎک‬ ‫ھﯿﺪروژﻧﮫ‬ ‫ﺗﺮﮐﯿﺐ‬ ‫ﺗﺮﯾﻦ‬ ‫ازت‬ ‫ی‬ ‫د‬ ‫ار‬ ‫ﺗﺠﺰﯾﮫ‬ ‫از‬ ‫طﺒﯿﻌﺖ‬ ‫در‬ ‫و‬ ‫اﺳﺖ‬ ‫ازت‬ ‫آﻟﯽ‬ ‫ﻣﻮاد‬ ‫ی‬ ‫ﻣﯽ‬ ‫ﺑﺪﺳﺖ‬ ‫دار‬ ‫آﯾﺪ‬ . ‫ﺑﯽ‬ ‫اﺳﺖ‬ ‫ﮔﺎزی‬ ‫آﻣﻮﻧﯿﺎک‬ ‫ﻣﺰه‬ ‫ﺑﺎ‬ ‫رﻧﮓ،‬ ‫ی‬ ‫ﻓﻮق‬ ‫اﺳﺖ‬ ‫ﮐﻨﻨﺪه‬ ‫ﺧﻔﮫ‬ ‫و‬ ‫آور‬ ‫اﺷﮏ‬ ‫ﮐﮫ‬ ‫زﻧﻨﺪه‬ ‫و‬ ‫ﺗﻨﺪ‬ ‫اﻟﻌﺎده‬ . ‫ﺷﺶ‬ ‫ﺑﮫ‬ ‫رﺳﺎﻧﺪن‬ ‫آﺳﯿﺐ‬ ‫ﺑﺎ‬ ‫و‬ ‫ﺷﺪه‬ ‫ﭼﺸﻢ‬ ‫و‬ ‫ﭘﻮﺳﺖ‬ ‫ﺗﻨﻔﺴﯽ،‬ ‫دﺳﺘﮕﺎه‬ ‫ﺗﺤﺮﯾﮑﺎت‬ ‫ﺳﺒﺐ‬ ‫آﻣﻮﻧﯿﺎک‬ ‫اﺛﺮ‬ ‫در‬ ‫ھﺎ‬ ‫ﻣﯽ‬ ‫ﮔﺎز‬ ‫اﯾﻦ‬ ‫زﯾﺎد‬ ‫ﺣﺠﻢ‬ ‫ﺑﺎ‬ ‫ﻣﻮاﺟﮭﮫ‬ ‫ﺷﻮد‬ ‫ﻣﺮگ‬ ‫ﺳﺒﺐ‬ ‫ﺗﻮاﻧﺪ‬ . ‫ﺳﺎﺧﺘﺎرھﺎی‬ ‫روی‬ ‫ﺑﺮ‬ ‫ھﯿﺪروژن‬ ‫و‬ ‫آب‬ ‫ﺟﺬب‬ ‫ﻣﻄﺎﻟﻌﺎت‬ ‫ﻧﺘﺎﯾﺞ‬ B 16 N 16 ‫و‬ B 24 N 24 ‫ﻣﻮﻟﮑﻮل‬ ‫ﺟﺬب‬ ‫ﻣﻮرد‬ ‫در‬ ‫ﺗﺤﻘﯿﻘﺎت‬ ‫ﮔﺴﺘﺮه‬ ‫ﺗﺎ‬ ‫داﺷﺖ‬ ‫آن‬ ‫ﺑﺮ‬ ‫را‬ ‫ﻣﺎ‬ -‫اﯾﺪه‬ ‫ﻣﻮﻟﻜﻮل‬ ‫آﻣﻮﻧﯿﺎك‬ ‫ﻣﻮﻟﻜﻮل‬ ‫رو‬ ‫اﯾﻦ‬ ‫از‬ ‫دھﯿﻢ‬ ‫اﻓﺰاﯾﺶ‬ ‫دﯾﮕﺮ‬ ‫ھﺎی‬ ‫ﻣﻲ‬ ‫ﺑﻨﻈﺮ‬ ‫آﻟﻲ‬ ‫رﺳﯿﺪ‬ . ‫زﻣﺎن‬ ‫از‬ ‫آﻣﻮﻧﯿﺎك‬ ‫اﻟﺒﺘﮫ‬ ‫ﺑﮫ‬ ‫ھﻤﻮاره‬ ‫ﮔﺬﺷﺘﮫ‬ ‫ھﺎي‬ ‫ﺻﻨﻌﺘﻲ‬ ‫ﻣﺎده‬ ‫ﯾﻚ‬ ‫ﻋﻨﻮان‬ ‫اﺳﺖ‬ ‫داﺷﺘﮫ‬ ‫ﻗﺮار‬ ‫ﻓﺮاوان‬ ‫ﺗﻮﺟﮫ‬ ‫ﻣﻮرد‬ . ‫ﻣﺎﻧﻨﺪ‬ ‫ﻓﻠﻮرن‬ ‫ﺳﺎﺧﺘﺎرھﺎی‬ ‫روی‬ ‫ﺑﺮ‬ ‫آﻣﻮﻧﯿﺎک‬ ‫ﻣﻮﻟﮑﻮل‬ ‫ﺟﺬب‬ B 16 N 16 ‫و‬ B 24 N 24 ‫ﮔﺎوﺳﯿﻦ‬ ‫اﻓﺰار‬ ‫ﻧﺮم‬ ‫ﺑﺎ‬ ‫ﭼﮕﺎﻟﯽ‬ ‫ﺗﺎﺑﻌﯿﺖ‬ ‫ﺗﺌﻮری‬ ‫از‬ ‫اﺳﺘﻔﺎده‬ ‫ﺑﺎ‬ ٠٩ ‫اﺳﺖ‬ ‫ﮔﺮﻓﺘﮫ‬ ‫ﻗﺮار‬ ‫ﺑﺮرﺳﯽ‬ ‫ﻣﻮرد‬ .