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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 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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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
score 13.160551

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