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

Nurbosyn U. Zhanpeisov, Hiroshi Fukumura

研究成果: Article査読

1 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)3478-3482
ページ数5
ジャーナルJournal of Nanoscience and Nanotechnology
8
7
DOI
出版ステータスPublished - 2008 7月 1

ASJC Scopus subject areas

  • バイオエンジニアリング
  • 化学 (全般)
  • 生体医工学
  • 材料科学(全般)
  • 凝縮系物理学

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