External Field Effect on Graphene-like Molecular Nanoelectronic System

Publish Year: 1397
نوع سند: مقاله کنفرانسی
زبان: English
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شناسه ملی سند علمی:

ISPTC21_070

تاریخ نمایه سازی: 30 دی 1397

Abstract:

In this study, the electric field effects on structural and electronic characteristics ofgraphene-like (G) molecular system (as Au-G-Au system, E-G-E), using quantum theory ofatoms- in- molecules, QTAIM[1-2]. Also, geometry optimization and calculations of structural andelectronic properties of the E-G-E system have been carried out at B3LYP/6-31G* level oftheory. For the gold atoms of the electrodes, Au, the LANL2DZ pseudo-potential is used.Analysis results showed that the local/atomic electronic structural properties (such asatomic/local electron density, p(r) , Laplacian of electron density, p(r), virial force, v(r) ,and thus atomic kinetic energies) of the E-G-E system dependent non-linearly on the electricfield intensity (ε(F), Fig.1. In addition, the mechanism of the variation of HLG gap,E(HOMO) - E(LUMO), and consequently the electrical conductivity (I-V curves/Landauer theory),depend on the ε(F) and atomic basins responses to external electric field (which can describe theintramolecular charge/energy transfer between atomic basins, induced by external field).

Authors

Reza Safari

Department of Chemistry, Faculty of science, University of Qom, Qom

Amir Hossein Nikkhoo

Department of Chemistry, Faculty of science, University of Qom, Qom

Ali Ehsani

Department of Chemistry, Faculty of science, University of Qom, Qom