DFT calculation of vibrations in the clusters of zinc and oxygen atoms

The nanometer size clusters are often present in ZnO. We have calculated the vibrational frequencies of zinc oxide by using the density-functional theory. We synthesized clusters of ZnO starting with ZnOn and continue with Zn2On, Zn3On and Zn4On with n = 1, 2, 3 and 4. By minimizing the energy of th...

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Main Authors:	Ahmad Nazrul Rosli, Hasan Abu Kassim, Keshav N. Shrivastava
Format:	Article
Language:	English
Published:	Universiti Kebangsaan Malaysia 2013
Online Access:	http://journalarticle.ukm.my/6159/ http://journalarticle.ukm.my/6159/ http://journalarticle.ukm.my/6159/1/13_Ahmad_Nazrul.pdf

id	ukm-6159
recordtype	eprints
spelling	ukm-61592016-12-14T06:40:30Z http://journalarticle.ukm.my/6159/ DFT calculation of vibrations in the clusters of zinc and oxygen atoms Ahmad Nazrul Rosli, Hasan Abu Kassim, Keshav N. Shrivastava, The nanometer size clusters are often present in ZnO. We have calculated the vibrational frequencies of zinc oxide by using the density-functional theory. We synthesized clusters of ZnO starting with ZnOn and continue with Zn2On, Zn3On and Zn4On with n = 1, 2, 3 and 4. By minimizing the energy of the Schrödinger equation, we found the bond lengths and the vibrational frequencies of each cluster. These calculated data are compared to the experimentally measured Raman spectra of ZnO4 to identify the clusters which exist in this material. The density-functional theory in the local density approximation (LDA) is used with double numerical basis set. From this calculation, we find that the bond length for the cluster of ZnO4 with tetrahedral symmetry (Td) is 1.923 Å and the vibrational frequencies are 94.4 cm-1 and 440.4 cm-1 with degeneracy of 3 each. We have made several clusters using zinc and oxygen atoms and have calculated the vibrational frequencies, degeneracies and intensities in each case. Universiti Kebangsaan Malaysia 2013-05 Article PeerReviewed application/pdf en http://journalarticle.ukm.my/6159/1/13_Ahmad_Nazrul.pdf Ahmad Nazrul Rosli, and Hasan Abu Kassim, and Keshav N. Shrivastava, (2013) DFT calculation of vibrations in the clusters of zinc and oxygen atoms. Sains Malaysiana, 42 (5). pp. 649-654. 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 nanometer size clusters are often present in ZnO. We have calculated the vibrational frequencies of zinc oxide by using the density-functional theory. We synthesized clusters of ZnO starting with ZnOn and continue with Zn2On, Zn3On and Zn4On with n = 1, 2, 3 and 4. By minimizing the energy of the Schrödinger equation, we found the bond lengths and the vibrational frequencies of each cluster. These calculated data are compared to the experimentally measured Raman spectra of ZnO4 to identify the clusters which exist in this material. The density-functional theory in the local density approximation (LDA) is used with double numerical basis set. From this calculation, we find that the bond length for the cluster of ZnO4 with tetrahedral symmetry (Td) is 1.923 Å and the vibrational frequencies are 94.4 cm-1 and 440.4 cm-1 with degeneracy of 3 each. We have made several clusters using zinc and oxygen atoms and have calculated the vibrational frequencies, degeneracies and intensities in each case.
format	Article
author	Ahmad Nazrul Rosli, Hasan Abu Kassim, Keshav N. Shrivastava,
spellingShingle	Ahmad Nazrul Rosli, Hasan Abu Kassim, Keshav N. Shrivastava, DFT calculation of vibrations in the clusters of zinc and oxygen atoms
author_facet	Ahmad Nazrul Rosli, Hasan Abu Kassim, Keshav N. Shrivastava,
author_sort	Ahmad Nazrul Rosli,
title	DFT calculation of vibrations in the clusters of zinc and oxygen atoms
title_short	DFT calculation of vibrations in the clusters of zinc and oxygen atoms
title_full	DFT calculation of vibrations in the clusters of zinc and oxygen atoms
title_fullStr	DFT calculation of vibrations in the clusters of zinc and oxygen atoms
title_full_unstemmed	DFT calculation of vibrations in the clusters of zinc and oxygen atoms
title_sort	dft calculation of vibrations in the clusters of zinc and oxygen atoms
publisher	Universiti Kebangsaan Malaysia
publishDate	2013
url	http://journalarticle.ukm.my/6159/ http://journalarticle.ukm.my/6159/ http://journalarticle.ukm.my/6159/1/13_Ahmad_Nazrul.pdf
first_indexed	2023-09-18T19:46:08Z
last_indexed	2023-09-18T19:46:08Z
_version_	1777405912713003008

DFT calculation of vibrations in the clusters of zinc and oxygen atoms

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