Density functional analysis of conducting molecules: A Theoretical Investigation via QTAIM approach

Authors : Jayalakshmi PALANİAPPAN, Jothi BALAKRİSHNAN, Selvaraju KARUPPANNAN, Arputharaj DAVİD STEPHEN

Pages : 42-51

Doi:10.33435/tcandtc.1023777

View : 27 | Download : 8

Publication Date : 2022-06-15

Article Type : Research Paper

Abstract :The assessment of quaterphenyl and quarter insert ignore into journalissuearticles values(1,4 dithiine); molecules joining the spatial dissemination of electron inside the framework, was finished using Density Functional analysis incorporated with LANL2DZ premise set joined with the Bader`s AIM theory. All the examinations were carried out within growing electric field from 0.05–0.26VÅ−1. The chemical nature and the topological assessment of the nano wire were studied in detail by subjecting the same to external electric field to prove the possible commercial importance of the structure in the field of nanoelectronics. HOMO-LUMO assessment was made to choose the way in which the one-dimensional nanowires show conductivity. The I-V characteristic plot and ESP surface were generated to study the conducting nature of the nanowires.
Keywords : QTAIM, Molecular orbital, Electrostatic potential, Conductivity, Band gap