Vibrations in icosahedral boron molecules and in elemental boron solids

W. Weber, M. F. Thorpe

Research output: Contribution to journalArticle

69 Scopus citations

Abstract

The molecular vibrations of the B12H-12 molecule are studied in the first part. At the beginning, the symmetry properties of the icosahedral modes are discussed. Then, the Raman and i.r. data for B12H-12 are analyzed using various valence force field model potentials. With a six-parameter model we obtain a mean deviation of ~2 per cent for the nine measured frequencies. We find strong and angular-dependent forces pointing outward from the icosahedron; however, the intra-icosahedral forces are relatively weak and much less angle-dependent. We also investigate the -q = 0 phonons of elemental boron crystals. For α-rhombohedral boron, we obtain good agreement with the measured Raman lines; we also are able to reproduce the main features of the one-phonon density of states of β-rhombohedral boron. We find that the coupling constants of the strong inter-icosahedral bonds are 2̃5% larger than the intra-icosahedral ones. The latter change very little as compared to B12H-12. Altogether our results support the idea that within the icosahedron, the binding is metal-like, whereas the outward bonds are more covalent.

Original languageEnglish (US)
Pages (from-to)967-974
Number of pages8
JournalJournal of Physics and Chemistry of Solids
Volume36
Issue number9
DOIs
StatePublished - Sep 1975

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

Fingerprint Dive into the research topics of 'Vibrations in icosahedral boron molecules and in elemental boron solids'. Together they form a unique fingerprint.

  • Cite this