Topology of electron density of cadmium telluride determined from relief and contour plots

The topology of the electron density yields a faithful and a reliable mapping of the concepts of atoms, molecular structure, bonds and structure, besides providing the basis for a theory of structural stability. In quantum mechanics and in particular quantum chemistry, the electron density is a meas...

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Main Authors:	Othman, A.P., Gopir, G.A.
Format:	Article
Language:	English
Published:	Universiti Kebangsaan Malaysia 2013
Online Access:	http://journalarticle.ukm.my/6312/ http://journalarticle.ukm.my/6312/ http://journalarticle.ukm.my/6312/1/10_A.P._Othman.pdf

id	ukm-6312
recordtype	eprints
spelling	ukm-63122016-12-14T06:40:49Z http://journalarticle.ukm.my/6312/ Topology of electron density of cadmium telluride determined from relief and contour plots Othman, A.P. Gopir, G.A. The topology of the electron density yields a faithful and a reliable mapping of the concepts of atoms, molecular structure, bonds and structure, besides providing the basis for a theory of structural stability. In quantum mechanics and in particular quantum chemistry, the electron density is a measure of the probability of an electron occupying an infinitesimal element of space surrounding any given point. Contour plots of electron density distribution of cadmiun telluride (CdTe) were obtained using the density functional theory (DFT) method and were used as the basis to qualitatively study the bond, structure and stability of the molecule when it is in bulk. We looked at the way the electron density, ρ of CdTe defines the gradient field and hence the bonding type. We identified the bond paths that coincide with the contours of electron sharing. These bond paths indicated that the molecule was slightly covalent. Our topological analysis led us to conclude that CdTe was an n-type semiconductor with covalent bond and slight ionic character. Universiti Kebangsaan Malaysia 2013-07 Article PeerReviewed application/pdf en http://journalarticle.ukm.my/6312/1/10_A.P._Othman.pdf Othman, A.P. and Gopir, G.A. (2013) Topology of electron density of cadmium telluride determined from relief and contour plots. Sains Malaysiana, 42 (7). pp. 955-959. ISSN 0126-6039 http://www.ukm.my/jsm/
repository_type	Digital Repository
institution_category	Local University
institution	Universiti Kebangasaan Malaysia
building	UKM Institutional Repository
collection	Online Access
language	English
description	The topology of the electron density yields a faithful and a reliable mapping of the concepts of atoms, molecular structure, bonds and structure, besides providing the basis for a theory of structural stability. In quantum mechanics and in particular quantum chemistry, the electron density is a measure of the probability of an electron occupying an infinitesimal element of space surrounding any given point. Contour plots of electron density distribution of cadmiun telluride (CdTe) were obtained using the density functional theory (DFT) method and were used as the basis to qualitatively study the bond, structure and stability of the molecule when it is in bulk. We looked at the way the electron density, ρ of CdTe defines the gradient field and hence the bonding type. We identified the bond paths that coincide with the contours of electron sharing. These bond paths indicated that the molecule was slightly covalent. Our topological analysis led us to conclude that CdTe was an n-type semiconductor with covalent bond and slight ionic character.
format	Article
author	Othman, A.P. Gopir, G.A.
spellingShingle	Othman, A.P. Gopir, G.A. Topology of electron density of cadmium telluride determined from relief and contour plots
author_facet	Othman, A.P. Gopir, G.A.
author_sort	Othman, A.P.
title	Topology of electron density of cadmium telluride determined from relief and contour plots
title_short	Topology of electron density of cadmium telluride determined from relief and contour plots
title_full	Topology of electron density of cadmium telluride determined from relief and contour plots
title_fullStr	Topology of electron density of cadmium telluride determined from relief and contour plots
title_full_unstemmed	Topology of electron density of cadmium telluride determined from relief and contour plots
title_sort	topology of electron density of cadmium telluride determined from relief and contour plots
publisher	Universiti Kebangsaan Malaysia
publishDate	2013
url	http://journalarticle.ukm.my/6312/ http://journalarticle.ukm.my/6312/ http://journalarticle.ukm.my/6312/1/10_A.P._Othman.pdf
first_indexed	2023-09-18T19:46:34Z
last_indexed	2023-09-18T19:46:34Z
_version_	1777405939460079616

Topology of electron density of cadmium telluride determined from relief and contour plots

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