全部文献期刊学位论文会议报纸专利标准年鉴图书|学者科研项目
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作者:Zabiollah Mahdavifar , Zahra Nomresaz , Ehsan Shakerzadeh
来源:[J].Chemical Physics(IF 1.957), 2020, Vol.530Elsevier
摘要:Abstract(#br)The application of C 59 M (M = B, Al, Ga, Ge, N, P, As) as the sensitive nanomaterials for SO 2 detection were explored systematically using DFT calculations. It is found that the obtained binding energy per atom for all studied C 59 M structures is about ~−9.17...
作者:Zabiollah Mahdavifar , Marziyeh Poulad
来源:[J].Journal of Molecular Liquids(IF 1.684), 2016, Vol.219, pp.1144-1156Elsevier
摘要:Abstract(#br)Based on DFT calculations, the structure, stability and electronic properties of pristine borofullerenes (B n with n
作者:Zabiollah Mahdavifar , Marziyeh Poulad , Azar Ostovan
来源:[J].Journal of Molecular Liquids(IF 1.684), 2016, Vol.219, pp.561-572Elsevier
摘要:Abstract(#br)By performing DFT calculations, the structural and electronic properties of Si n , endohedral Zn@Si n and hydrogenated Si n H n fullerenes are investigated. Our calculations indicate that the most stable structure is related to the Si 40 fullerene and the energy...
作者:Zabiollah Mahdavifar
来源:[J].Journal of Molecular Graphics and Modelling(IF 2.325), 2014, Vol.54, pp.32-45Elsevier
摘要:Abstract(#br)In this paper, we try to demonstrate that how many helium, neon and argon atoms can be trapped into fullerene cages until the pressure becomes large enough to break the C 80 and Si 80 frameworks. The maximum number of helium, neon and argon atoms which can be encapsu...
作者:Zabiollah Mahdavifar , Marziyeh Poulad
来源:[J].Sensors & Actuators: B. Chemical(IF 3.535), 2014, Vol.205, pp.26-38Elsevier
摘要:Abstract(#br)The adsorption of ozone on B 80 and endohedral Be@B 80 fullerenes is ascertained with density functional theory. The potential energy curve of ozone adsorption on pristine and endohedral B 80 fullerenes is investigated. Obtained data indicate that the behavior o...
作者:Zabiollah Mahdavifar , Sepideh Samiee
来源:[J].Arabian Journal of Chemistry(IF 2.266), 2014, Vol.7 (4), pp.425-435Elsevier
摘要:Abstract(#br)Gold (III)-N,N-dimethyldithiocarbamate [DMDT(Au)X 2 ] complexes have recently gained increasing attention as potential anticancer agents because of their strong tumor cell growth–inhibitory effects, generally achieved by exploiting non-cisplatin-like mechanisms ...
作者:Zabiollah Mahdavifar , Maryam Haghbyan , Mehdi Abbasi
来源:[J].Sensors & Actuators: B. Chemical(IF 3.535), 2014, Vol.196, pp.555-566Elsevier
摘要:Abstract(#br)The adsorption of ethane and ethene molecules on pristine and Ni-doped armchair (4,4) single walled aluminum nitride (AlN) and silicon carbide (SiC) nanotubes are investigated employing density functional theory approach. Our results indicate that the ethane/eth...
作者:Zabiollah Mahdavifar , Marziyeh Poulad
来源:[J].Journal of Molecular Liquids(IF 1.684), 2016, Vol.219, pp.1144-1156Elsevier
摘要:Abstract(#br)Based on DFT calculations, the structure, stability and electronic properties of pristine borofullerenes (B n with n = 20, 30, 40, 50, 60) and their endohedral Zn@B n fullerenes were investigated. The binding energy per atom has been calculated for pristine B n...
作者:Zabiollah Mahdavifar , Marziyeh Poulad , Azar Ostovan
来源:[J].Journal of Molecular Liquids(IF 1.684), 2016, Vol.219, pp.561-572Elsevier
摘要:Abstract(#br)By performing DFT calculations, the structural and electronic properties of Si n , endohedral Zn@Si n and hydrogenated Si n H n fullerenes are investigated. Our calculations indicate that the most stable structure is related to the Si 40 fullerene and the energy...
作者:Zabiollah Mahdavifar , Hoda Salmanizadeh
来源:[J].Journal of Photochemistry & Photobiology, A: Chemistry(IF 2.416), 2015, Vol.310, pp.9-25Elsevier
摘要:Abstract(#br)In this work, the electronic structures, optical absorption properties, exciton binding energy and reorganization energy of fullerene and it derivatives (C 60 , PC 60 BM, PC 60 BE, C 70 ) as acceptors and monomer, dimer and trimer of 4,6-di(2-thienyl)thieno[3,4-...

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