What silicon nanocluster is most likely formed in etching experiments? Theoretical DFT study

Nurbosyn U. Zhanpeisov, Hiroshi Fukumura

Research output: Contribution to journalArticle

Abstract

Density functional calculations at the B3LYP/6-31G* level were performed for Si nanoclusters of ca. 1 nm in size. The structural, energetic, electronic as well as the estimated absorption spectra by the time-dependent DFT (TDDFT) calculations using varied functionals and basis sets for the representative cluster models are all in favor of the formation of most probable Si 35H 36 nanocluster in recent electrochemical etching experiments. The nanostructure has a complete H-termination at the borderline regions and lacks from the presence of any defects like surface Si-Si dimer units formed via self-healing of dangling Si - Si bonds or from any relatively short H... H contacts.

Original languageEnglish
Pages (from-to)3478-3482
Number of pages5
JournalJournal of Nanoscience and Nanotechnology
Volume8
Issue number7
DOIs
Publication statusPublished - 2008 Jul 1

Keywords

  • B3LYP/6-31G*
  • H-termination
  • Si nanocluster
  • TDDFT

ASJC Scopus subject areas

  • Bioengineering
  • Chemistry(all)
  • Biomedical Engineering
  • Materials Science(all)
  • Condensed Matter Physics

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