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Reseach Article

Observation of Terminal Atom Effect on Charge in NH2-Cn-NO2 Molecule: A Hartree- Fock Theory

by A. Mallaiah, G. N. Swamy, K. Padmapriya
Communications on Applied Electronics
Foundation of Computer Science (FCS), NY, USA
Volume 5 - Number 2
Year of Publication: 2016
Authors: A. Mallaiah, G. N. Swamy, K. Padmapriya

A. Mallaiah, G. N. Swamy, K. Padmapriya . Observation of Terminal Atom Effect on Charge in NH2-Cn-NO2 Molecule: A Hartree- Fock Theory. Communications on Applied Electronics. 5, 2 ( May 2016), 11-13. DOI=10.5120/cae2016652212

@article{ 10.5120/cae2016652212,
author = { A. Mallaiah, G. N. Swamy, K. Padmapriya },
title = { Observation of Terminal Atom Effect on Charge in NH2-Cn-NO2 Molecule: A Hartree- Fock Theory },
journal = { Communications on Applied Electronics },
issue_date = { May 2016 },
volume = { 5 },
number = { 2 },
month = { May },
year = { 2016 },
issn = { 2394-4714 },
pages = { 11-13 },
numpages = {9},
url = { },
doi = { 10.5120/cae2016652212 },
publisher = {Foundation of Computer Science (FCS), NY, USA},
address = {New York, USA}
%0 Journal Article
%1 2023-09-04T19:55:20.734876+05:30
%A A. Mallaiah
%A G. N. Swamy
%A K. Padmapriya
%T Observation of Terminal Atom Effect on Charge in NH2-Cn-NO2 Molecule: A Hartree- Fock Theory
%J Communications on Applied Electronics
%@ 2394-4714
%V 5
%N 2
%P 11-13
%D 2016
%I Foundation of Computer Science (FCS), NY, USA

Observation of terminal atom effect in molecule NH2-Cn-NO2 placed between gold electrodes with end atom sulfur and hydrogen studied using Hartree- Fock theory method. The conductance in molecule exponentially decreases with increases in the number of carbon connectors. Observed that the coupling between the molecule and the two electrodes and the energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital of the molecule dominate the transport property of the current.

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Index Terms

Computer Science
Information Sciences


HLG Muliken Charge Molecular diode