External Field Effect on Graphene-like Molecular Nanoelectronic System

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).

کلیدواژه ها:

QTAIM ، Graphene ، Molecular Nanoelectronic ، Field Effect Device