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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Institution:	Universiti Sains Islam Malaysia
Language:	en_US

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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

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

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