External Field Effect on Graphene-like Molecular Nanoelectronic System

In this study, the electric field effects on structural and electronic characteristics of graphene-like (G) molecular system (as Au-G-Au system, E-G-E), using quantum theory of atoms- in- molecules, QTAIM[1-2]. Also, geometry optimization and calculations of structural and electronic properties of the E-G-E system have been carried out at B3LYP/6-31G* level of theory. 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 as atomic/local electron density,ρ(r) , Laplacian of electron density, , virial force, , and thus atomic kinetic energies) of the E-G-E system dependent non-linearly on the electric field intensity ( ᵋf ), Fig.1. In addition, the mechanism of the variation of HLG gap, EHOMO-ELUMO , and consequently the electrical conductivity (I-V curves/Landauer theory), depend on the ᵋf and atomic basins responses to external electric field (which can describe the intramolecular charge/energy transfer between atomic basins, induced by external field).