David Stephen, A (2022) Density functional analysis of conducting molecules: A Theoretical Investigation via QTAIM approach. Turkish Computational and Theoretical Chemistry, 6 (1). pp. 42-51. ISSN 2602-3237

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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.

Item Type: Article
Uncontrolled Keywords: QTAIM, Molecular orbital, Electrostatic potential, Conductivity, Bandgap
Divisions: PSG College of Arts and Science > Department of Physics
Depositing User: Mr Team Mosys
Date Deposited: 22 Jun 2022 03:42
Last Modified: 22 Jun 2022 03:42
URI: http://ir.psgcas.ac.in/id/eprint/1233

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