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.؛
تعداد صفحه
2
كليدواژه
QTAIM , Quantum methodology , Atomic scale , Molecular wire , Field , effect device
سال انتشار
1398
عنوان كنفرانس
بيست و دومين كنفرانس ملي شيمي فيزيك ايران
زبان مدرك
انگليسي
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
كشور
ايران
لينک به اين مدرک