Electronic structure of polysilane oligomers

R. Crespo*, M. C. Piqueras, E. Orti, Jean-Luc Bredas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

19 Scopus citations

Abstract

We present the results of valence effective Hamiltonian (VEH) nonempiricalcalculations on the ele electronic structure of linear oligosilanes, H(SiH2)nH containing up to 8 silicon atoms. The one-electron energy level distributions calculated for these systems are discussed in terms of their bonding nature and indicate that the HOMO and LUMO levels correspond to Si Si θ bonding and antibonding molecular orbitals, respectively. The VEH results are found to be in excellent agreement with photoemission and UV absorption experimental data and illustrate the importance of backbone conformation. These studies show the reliability of the VEH method to deal with organopolysilanes.

Original languageEnglish (US)
Pages (from-to)3457-3462
Number of pages6
JournalSynthetic Metals
Volume43
Issue number1-2
DOIs
StatePublished - Jun 7 1991

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

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