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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 2015
Subjects:
Cluster
DFT
Gaas
Raman Spectra
Vibrational Frequencies
Online Access:http://ddms.usim.edu.my/handle/123456789/8087
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spelling my.usim-80872017-02-23T04:41:01Z Clusters of GaAs Prepared by Quantum Mechanical DFT and the Nanowire Raman Spectra Ahmad Nazrul, Rosli, Hasan, Abu Kassim, Keshav N., Shrivastava, Cluster DFT Gaas Raman Spectra Vibrational Frequencies 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. 2015-05-18T02:38:24Z 2015-05-18T02:38:24Z 2013 Article 0126-6039 http://ddms.usim.edu.my/handle/123456789/8087 en Universiti Kebangsaan Malaysia
institution Universiti Sains Islam Malaysia
building USIM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universit Sains Islam i Malaysia
content_source USIM Institutional Repository
url_provider http://ddms.usim.edu.my/
language English
topic Cluster
DFT
Gaas
Raman Spectra
Vibrational Frequencies
spellingShingle Cluster
DFT
Gaas
Raman Spectra
Vibrational Frequencies
Ahmad Nazrul, Rosli,
Hasan, Abu Kassim,
Keshav N., Shrivastava,
Clusters of GaAs Prepared by Quantum Mechanical DFT and the Nanowire Raman Spectra
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,
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 2015
url http://ddms.usim.edu.my/handle/123456789/8087
_version_ 1645152338177949696
score 13.214268

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