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The Raman Spectra of Nanocomposite Clusters of Atoms in Phosphorous-Selenium Glassy State

We make clusters of atoms of the size of less than 1 nanometer by using the density functional theory and from that we obtain the bond lengths corresponding to the minimum energy configuration. We are able to optimize large clusters of atoms and find the vibrational frequencies for each cluster. Thi...

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Main Author: Ahmad Nazrul, Rosli,
Format: Conference Paper
Language:en_US
Published: Trans Tech Publications Ltd 2015
Subjects:
Density-functional theory
Raman spectra
glass
cluster
vibrational frequency
Online Access:http://ddms.usim.edu.my/handle/123456789/9001
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spelling my.usim-90012015-08-07T08:13:14Z The Raman Spectra of Nanocomposite Clusters of Atoms in Phosphorous-Selenium Glassy State Ahmad Nazrul, Rosli, Density-functional theory Raman spectra glass cluster vibrational frequency We make clusters of atoms of the size of less than 1 nanometer by using the density functional theory and from that we obtain the bond lengths corresponding to the minimum energy configuration. We are able to optimize large clusters of atoms and find the vibrational frequencies for each cluster. This calculation provides us with a method to identify the clusters present in an unknown sample of a glass by comparing the experimental Raman frequency with the calculated value. We start with the experimental values of the Raman frequencies of PSe (Phosphorous-Selenium) glass. We calculate the structural parameters of PSe, P4Se, P2Se2, P4Se5, PSe4, P4Se3 clusters of atoms and tabulate the vibrational frequencies. We compare the calculated values with those measured. In this way we find the clusters of atoms present in the glass. Some times, the same number of atoms can be rearranged in a different symmetry. Hence we learn the symmetries of molecules. We find that certain symmetries are broken due to self-organization in the glassy state. 2015-08-07T08:13:14Z 2015-08-07T08:13:14Z 2013-01-01 Conference Paper 978-3-03785-630-7 1022-6680 http://ddms.usim.edu.my/handle/123456789/9001 en_US Trans Tech Publications Ltd
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 Density-functional theory
Raman spectra
glass
cluster
vibrational frequency
spellingShingle Density-functional theory
Raman spectra
glass
cluster
vibrational frequency
Ahmad Nazrul, Rosli,
The Raman Spectra of Nanocomposite Clusters of Atoms in Phosphorous-Selenium Glassy State
description We make clusters of atoms of the size of less than 1 nanometer by using the density functional theory and from that we obtain the bond lengths corresponding to the minimum energy configuration. We are able to optimize large clusters of atoms and find the vibrational frequencies for each cluster. This calculation provides us with a method to identify the clusters present in an unknown sample of a glass by comparing the experimental Raman frequency with the calculated value. We start with the experimental values of the Raman frequencies of PSe (Phosphorous-Selenium) glass. We calculate the structural parameters of PSe, P4Se, P2Se2, P4Se5, PSe4, P4Se3 clusters of atoms and tabulate the vibrational frequencies. We compare the calculated values with those measured. In this way we find the clusters of atoms present in the glass. Some times, the same number of atoms can be rearranged in a different symmetry. Hence we learn the symmetries of molecules. We find that certain symmetries are broken due to self-organization in the glassy state.
format Conference Paper
author Ahmad Nazrul, Rosli,
author_facet Ahmad Nazrul, Rosli,
author_sort Ahmad Nazrul, Rosli,
title The Raman Spectra of Nanocomposite Clusters of Atoms in Phosphorous-Selenium Glassy State
title_short The Raman Spectra of Nanocomposite Clusters of Atoms in Phosphorous-Selenium Glassy State
title_full The Raman Spectra of Nanocomposite Clusters of Atoms in Phosphorous-Selenium Glassy State
title_fullStr The Raman Spectra of Nanocomposite Clusters of Atoms in Phosphorous-Selenium Glassy State
title_full_unstemmed The Raman Spectra of Nanocomposite Clusters of Atoms in Phosphorous-Selenium Glassy State
title_sort raman spectra of nanocomposite clusters of atoms in phosphorous-selenium glassy state
publisher Trans Tech Publications Ltd
publishDate 2015
url http://ddms.usim.edu.my/handle/123456789/9001
_version_ 1645152516717936640
score 13.214268

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