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

Year 2022, Volume: 6 Issue: 1, 42 - 51, 15.06.2022

Jayalakshmi Palaniappan , Jothi Balakrishnan , Selvaraju Karuppannan , Arputharaj David Stephen

https://doi.org/10.33435/tcandtc.1023777

Abstract

The assessment of quaterphenyl and quarter (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

Supporting Institution

Not applicable

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