Role of vibronic interactions in the electronic properties of a silicon cluster, (SiH)8

Takashi Kato, Kazunari Yoshizawa, Tokio Yamabe

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)

Abstract

The optical properties of octasilacubane (SiH)8 with Oh symmetry is investigated based on the role of vibronic interactions. An electron of t2u highest occupied molecular orbital (HOMO) jumps to t2g lowest unoccupied molecular orbital (LUMO)+2 for transition to occur. Density-functional theory calculations give detail about frontier orbitals coupling to molecular vibrations of silicon cluster.

Original languageEnglish
Pages (from-to)2188-2198
Number of pages11
JournalJournal of Chemical Physics
Volume113
Issue number6
DOIs
Publication statusPublished - Aug 2000
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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