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 Author:	Ahmad Nazrul, Rosli
Format:	Conference Paper
Language:	English
Published:	AMER INST PHYSICS 2015
Subjects:	vibrational frequencies DFT; ZnSe
Online Access:	http://ddms.usim.edu.my/handle/123456789/8888
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Institution:	Universiti Sains Islam Malaysia
Language:	English

id	my.usim-8888
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spelling	my.usim-88882015-08-04T07:30:26Z Ab Initio Calculation of Vibrational Frequencies of ZnSe and the Raman Spectra Ahmad Nazrul, Rosli, vibrational frequencies DFT; 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 1 mu m [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. 2015-08-04T07:30:26Z 2015-08-04T07:30:26Z 2014-01-01 Conference Paper 978-0-7354-1220-0 0094-243X http://ddms.usim.edu.my/handle/123456789/8888 en AMER INST PHYSICS
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	vibrational frequencies DFT; ZnSe
spellingShingle	vibrational frequencies DFT; ZnSe Ahmad Nazrul, Rosli, 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 1 mu m [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.
format	Conference Paper
author	Ahmad Nazrul, Rosli,
author_facet	Ahmad Nazrul, Rosli,
author_sort	Ahmad Nazrul, 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	AMER INST PHYSICS
publishDate	2015
url	http://ddms.usim.edu.my/handle/123456789/8888
_version_	1645152497727176704

Ab Initio Calculation of Vibrational Frequencies of ZnSe and the Raman Spectra

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