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  4. № 15 2008
  5. P. 28

Optical spectra of crystal-forming clusters C48, B24N24, Si24C24, ab initio calculation

L.Ovsiannikova,
 
† V.Pokropivnyy
 

I. M. Frantsevich Institute for Problems of Materials Science of the NAS of Ukraine, Omeliana Pritsaka str.,3, Kyiv, 03142, Ukraine
Electron Microscopy and Strength of Materials - Kiev: Frantsevich Institute for Problems of Materials Science NASU, 2008, #15
http://www.materials.kiev.ua/article/317

Abstract

Results of simulation of infrared (IR) and Raman spectra of fullerene-like crystal-forming clusters C48, B24N24, Si24C24 were reported. The calculations were carried out using spin restricted Hartree-Fock method with the 6-31G(d) basis. The structure of atom diplacements for the most intensive vibration modes were shown and described.


BN, C, CALCULATIVE PHYSICS, FULLERENE-LIKE CLUSTERS, OPTICAL SPECTRA, SIС

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