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: 27 Sep 2022 05:22
Last Modified: 27 Sep 2022 05:22
URI: http://ir.psgcas.ac.in/id/eprint/1553

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