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Ab initio calculation of vibrational frequencies of ZnSe and the Raman spectra

The single layer of ZnSe has been studied to understand the structure using density functional theory. The vibrational frequencies of several cluster of ZnSe have been calculated when the Kohn-Sham equation solved at the ground state energy. We have done the calculation for 34 models of ZnSe cluster...

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Main Authors: A.N., Rosli,, N.A., Zabidi,, H.A., Kassim,
Format: Conference Paper
Language:en_US
Published: American Institute of Physics Inc 2015
Subjects:
DFT; vibrational frequencies
ZnSe
Online Access:http://ddms.usim.edu.my/handle/123456789/9027
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spelling my.usim-90272015-08-11T04:47:51Z Ab initio calculation of vibrational frequencies of ZnSe and the Raman spectra A.N., Rosli, N.A., Zabidi, H.A., Kassim, DFT; vibrational frequencies ZnSe The single layer of ZnSe has been studied to understand the structure using density functional theory. The vibrational frequencies of several cluster of ZnSe have been calculated when the Kohn-Sham equation solved at the ground state energy. We have done the calculation for 34 models of ZnSe clusters but only the stable molecules will be discussed. The bond length, Fermi energy and binding energy of ZnSe clusters have been calculated. The experimental result of single layer of ZnSe shown by Nesheva et. al. using different thickness of layers until 1μm [1]. The Raman spectra of ZnSe shown several peak for different thickness. In this paper, we will show the comparison of our calculated result with the experimental Raman spectra to show the existent of cluster. © 2014 AIP Publishing LLC. 2015-08-11T04:47:51Z 2015-08-11T04:47:51Z 2014-01-01 Conference Paper 9780-7354-1220-0 0094-243X http://ddms.usim.edu.my/handle/123456789/9027 en_US American Institute of Physics Inc
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 en_US
topic DFT; vibrational frequencies
ZnSe
spellingShingle DFT; vibrational frequencies
ZnSe
A.N., Rosli,
N.A., Zabidi,
H.A., Kassim,
Ab initio calculation of vibrational frequencies of ZnSe and the Raman spectra
description The single layer of ZnSe has been studied to understand the structure using density functional theory. The vibrational frequencies of several cluster of ZnSe have been calculated when the Kohn-Sham equation solved at the ground state energy. We have done the calculation for 34 models of ZnSe clusters but only the stable molecules will be discussed. The bond length, Fermi energy and binding energy of ZnSe clusters have been calculated. The experimental result of single layer of ZnSe shown by Nesheva et. al. using different thickness of layers until 1μm [1]. The Raman spectra of ZnSe shown several peak for different thickness. In this paper, we will show the comparison of our calculated result with the experimental Raman spectra to show the existent of cluster. © 2014 AIP Publishing LLC.
format Conference Paper
author A.N., Rosli,
N.A., Zabidi,
H.A., Kassim,
author_facet A.N., Rosli,
N.A., Zabidi,
H.A., Kassim,
author_sort A.N., Rosli,
title Ab initio calculation of vibrational frequencies of ZnSe and the Raman spectra
title_short Ab initio calculation of vibrational frequencies of ZnSe and the Raman spectra
title_full Ab initio calculation of vibrational frequencies of ZnSe and the Raman spectra
title_fullStr Ab initio calculation of vibrational frequencies of ZnSe and the Raman spectra
title_full_unstemmed Ab initio calculation of vibrational frequencies of ZnSe and the Raman spectra
title_sort ab initio calculation of vibrational frequencies of znse and the raman spectra
publisher American Institute of Physics Inc
publishDate 2015
url http://ddms.usim.edu.my/handle/123456789/9027
_version_ 1645152522320478208
score 13.222552

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