Clusters of GaAs prepared by quantum mechanical DFT and the nanowire raman spectra

We studied the clusters of GaAs by using the density functional theory simulation to optimize the structure. We determined the binding energy, bond lengths, Fermi energy and vibrational frequencies for all of the clusters. We use the Raman data of nanowires of GaAs to compare our calculated values w...

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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/6695/ http://journalarticle.ukm.my/6695/ http://journalarticle.ukm.my/6695/1/19_Ahmad_Nazrul_Rosli.pdf

id	ukm-6695
recordtype	eprints
spelling	ukm-66952016-12-14T06:41:56Z http://journalarticle.ukm.my/6695/ Clusters of GaAs prepared by quantum mechanical DFT and the nanowire raman spectra Ahmad Nazrul Rosli, Hasan Abu Kassim, Keshav N. Shrivastava, We studied the clusters of GaAs by using the density functional theory simulation to optimize the structure. We determined the binding energy, bond lengths, Fermi energy and vibrational frequencies for all of the clusters. We use the Raman data of nanowires of GaAs to compare our calculated values with the experimental values of the vibrational frequencies. The nanowire of GaAs gives a Raman line at 256 cm-1 whereas in the bipyramidal Ga2As3 the calculated value is 256.33 cm-1. Similarly 285 cm-1 found in the experimental Raman data agrees with 286.21 cm-1 found in the values calculated for Ga2As2 (linear) showing that linear bonds occur in the nanowire. The GaAs is found in two structures zinc-blend as well as wurtzite structures. In the nanowire mixed structures as well as clusters are formed. Universiti Kebangsaan Malaysia 2013-12 Article PeerReviewed application/pdf en http://journalarticle.ukm.my/6695/1/19_Ahmad_Nazrul_Rosli.pdf Ahmad Nazrul Rosli, and Hasan Abu Kassim, and Keshav N. Shrivastava, (2013) Clusters of GaAs prepared by quantum mechanical DFT and the nanowire raman spectra. Sains Malaysiana, 42 (12). pp. 1811-1814. 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	We studied the clusters of GaAs by using the density functional theory simulation to optimize the structure. We determined the binding energy, bond lengths, Fermi energy and vibrational frequencies for all of the clusters. We use the Raman data of nanowires of GaAs to compare our calculated values with the experimental values of the vibrational frequencies. The nanowire of GaAs gives a Raman line at 256 cm-1 whereas in the bipyramidal Ga2As3 the calculated value is 256.33 cm-1. Similarly 285 cm-1 found in the experimental Raman data agrees with 286.21 cm-1 found in the values calculated for Ga2As2 (linear) showing that linear bonds occur in the nanowire. The GaAs is found in two structures zinc-blend as well as wurtzite structures. In the nanowire mixed structures as well as clusters are formed.
format	Article
author	Ahmad Nazrul Rosli, Hasan Abu Kassim, Keshav N. Shrivastava,
spellingShingle	Ahmad Nazrul Rosli, Hasan Abu Kassim, Keshav N. Shrivastava, Clusters of GaAs prepared by quantum mechanical DFT and the nanowire raman spectra
author_facet	Ahmad Nazrul Rosli, Hasan Abu Kassim, Keshav N. Shrivastava,
author_sort	Ahmad Nazrul Rosli,
title	Clusters of GaAs prepared by quantum mechanical DFT and the nanowire raman spectra
title_short	Clusters of GaAs prepared by quantum mechanical DFT and the nanowire raman spectra
title_full	Clusters of GaAs prepared by quantum mechanical DFT and the nanowire raman spectra
title_fullStr	Clusters of GaAs prepared by quantum mechanical DFT and the nanowire raman spectra
title_full_unstemmed	Clusters of GaAs prepared by quantum mechanical DFT and the nanowire raman spectra
title_sort	clusters of gaas prepared by quantum mechanical dft and the nanowire raman spectra
publisher	Universiti Kebangsaan Malaysia
publishDate	2013
url	http://journalarticle.ukm.my/6695/ http://journalarticle.ukm.my/6695/ http://journalarticle.ukm.my/6695/1/19_Ahmad_Nazrul_Rosli.pdf
first_indexed	2023-09-18T19:47:37Z
last_indexed	2023-09-18T19:47:37Z
_version_	1777406005414461440

Clusters of GaAs prepared by quantum mechanical DFT and the nanowire raman spectra

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