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DFT calculations of vibrational frequencies of carbon-nitrogen clusters: Raman spectra of carbon nitrides

We have performed the calculation of structures of clusters containing carbon and nitrogen atoms. We determine the bond lengths in each case. We also calculate the vibrational frequencies of all of the clusters. We compare the calculated values of the vibrational frequencies with those measured by t...

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Main Authors: Rosli, A.N., Zabidi, N.A., Kassim, H.A., Shrivastava, K.N.
Format: Article
Published: Kluwer (now part of Springer) 2010
Subjects:
R Medicine
Online Access:http://eprints.um.edu.my/13365/
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spelling my.um.eprints.133652015-04-21T01:23:17Z http://eprints.um.edu.my/13365/ DFT calculations of vibrational frequencies of carbon-nitrogen clusters: Raman spectra of carbon nitrides Rosli, A.N. Zabidi, N.A. Kassim, H.A. Shrivastava, K.N. R Medicine We have performed the calculation of structures of clusters containing carbon and nitrogen atoms. We determine the bond lengths in each case. We also calculate the vibrational frequencies of all of the clusters. We compare the calculated values of the vibrational frequencies with those measured by the Raman spectra of amorphous carbon nitrides. Some of the calculated frequencies are in agreement with those measured. We identity that linear structures and hence ``back bones'' are present in the glassy state. Kluwer (now part of Springer) 2010 Article PeerReviewed Rosli, A.N. and Zabidi, N.A. and Kassim, H.A. and Shrivastava, K.N. (2010) DFT calculations of vibrational frequencies of carbon-nitrogen clusters: Raman spectra of carbon nitrides. Journal of Cluster Science, 21 (2). pp. 197-210.
institution Universiti Malaya
building UM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaya
content_source UM Research Repository
url_provider http://eprints.um.edu.my/
topic R Medicine
spellingShingle R Medicine
Rosli, A.N.
Zabidi, N.A.
Kassim, H.A.
Shrivastava, K.N.
DFT calculations of vibrational frequencies of carbon-nitrogen clusters: Raman spectra of carbon nitrides
description We have performed the calculation of structures of clusters containing carbon and nitrogen atoms. We determine the bond lengths in each case. We also calculate the vibrational frequencies of all of the clusters. We compare the calculated values of the vibrational frequencies with those measured by the Raman spectra of amorphous carbon nitrides. Some of the calculated frequencies are in agreement with those measured. We identity that linear structures and hence ``back bones'' are present in the glassy state.
format Article
author Rosli, A.N.
Zabidi, N.A.
Kassim, H.A.
Shrivastava, K.N.
author_facet Rosli, A.N.
Zabidi, N.A.
Kassim, H.A.
Shrivastava, K.N.
author_sort Rosli, A.N.
title DFT calculations of vibrational frequencies of carbon-nitrogen clusters: Raman spectra of carbon nitrides
title_short DFT calculations of vibrational frequencies of carbon-nitrogen clusters: Raman spectra of carbon nitrides
title_full DFT calculations of vibrational frequencies of carbon-nitrogen clusters: Raman spectra of carbon nitrides
title_fullStr DFT calculations of vibrational frequencies of carbon-nitrogen clusters: Raman spectra of carbon nitrides
title_full_unstemmed DFT calculations of vibrational frequencies of carbon-nitrogen clusters: Raman spectra of carbon nitrides
title_sort dft calculations of vibrational frequencies of carbon-nitrogen clusters: raman spectra of carbon nitrides
publisher Kluwer (now part of Springer)
publishDate 2010
url http://eprints.um.edu.my/13365/
_version_ 1643689531817328640
score 13.160551

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