Exploring the effect of external electric field on octane dithiolate molecular nanowire: A quantum chemical and charge density study

摘要

A theoretical charge density analysis and electronic structure calculations were carried out on Au substituted octane dithiolate molecular nanowire using Density functional theory (DFT) with LANL2DZ basis set coupled with the Bader's theory of atoms in molecules to understand the effect of external electric field (EF) in the molecule. The applied EF (0.05 to 0.26 V ?~(-1)) alters the conformation as well as the electronic energy levels of the molecule at each biasing step. Further, the field also polarizes the molecule and increases the dipole moment of the molecule from 1.12 to 7.31 Debye. The applied field significantly decreases the HOMO-LUMO gap of the molecule from -2.071 to -0.194 eV. Here, we present the fine details about how the applied EF modifies the geometry as well as the bond topological and electrostatic properties of the molecule.