Microscopic understanding of vibrational spectra of amorphous selenium

Infrared (IR) and Raman spectra of amorphous selenium are calculated for atomic structures obtained by classical molecular dynamics simulation with a realistic chain model based on an ab initio molecular orbital method. The relative position between the main IR and polarized Raman peaks in the stret...

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Bibliographic Details
Published inJournal of non-crystalline solids Vol. 312; pp. 168 - 171
Main Authors Nakamura, Kazuma, Ikawa, Atushi
Format Journal Article Conference Proceeding
LanguageEnglish
Published Amsterdam Elsevier B.V 01.01.2002
Elsevier
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Summary:Infrared (IR) and Raman spectra of amorphous selenium are calculated for atomic structures obtained by classical molecular dynamics simulation with a realistic chain model based on an ab initio molecular orbital method. The relative position between the main IR and polarized Raman peaks in the stretching band is explained in terms of the phonon dispersion of a regular helical Se chain.
ISSN:0022-3093
1873-4812
DOI:10.1016/S0022-3093(02)01680-0