DFT calculations of vibrational frequencies of carbon-nitrogen clusters: Raman spectra of carbon nitrides
Document Type
Article
Publication Date
1-1-2010
Abstract
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.
Keywords
Vibrations, Density functional theory, Clusters
Publication Title
Journal of Cluster Science
Volume
21
Issue
2
Publisher
Kluwer (now part of Springer)
Publisher Location
233 SPRING ST, NEW YORK, NY 10013 USA
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