شماره ركورد كنفرانس :
4865
عنوان مقاله :
QTAIM study of a single molecular wire: Quantum atomic-scale study
پديدآورندگان :
Safari Reza safari_physicalchemistry@yahoo.com Faculty of Science, Department of Chemistry, Physical Chemistry Group, University of Qom, Iran؛ , ,Hadi Hamid hamid7.new@gmail.com Faculty of Science, Department of Chemistry, Physical Chemistry Group, University of Qom, Iran؛ , Ehsani Ali ehsani46847@yahoo.com Department of Chemistry, Physical Chemistry Group, University of Qom, Iran.؛
كليدواژه :
QTAIM , Quantum methodology , Atomic scale , Molecular wire , Field , effect device
عنوان كنفرانس :
بيست و دومين كنفرانس ملي شيمي فيزيك ايران
چكيده فارسي :
The current study investigated the external electric field (EF) effects on electronic, at atomic scale, characteristics of a single molecular wire (as isolated, M, and electrode-molecule-electrode, E-M-E, systems) are studied, using density functional theory (DFT) at the theoretical level UB3LYP/6-311G+. To this end, the quantum theory of atom in molecules (QTAIM) is used. In addition, using the Landauer formula, the electrical conductivity of this molecular wire is investigated
