Endohedral silicon fullerenes SiN (27 ≤ N ≤ 39)

Soohaeng Yoo, Jijun Zhao, Jinlan Wang, Cheng Zeng Xiao

Research output: Contribution to journalArticle

129 Scopus citations

Abstract

We have performed an unbiased search for the lowest-energy geometric structures of medium-sized silicon clusters SiN (27 ≤ N ≤ 39) using a genetic algorithm and nonorthogonal-tight-binding method, followed by a refining and biased search using basin-hopping method coupled with density-functional theory. We show that the carbon fullerene cages are most likely generic cage motifs ("magic cages") to form low-lying stuffed-cage silicon clusters (beyond the size N > 27). An empirical rule that provides optimal "stuffing/ cage" combinations for constructing low-energy endohedral silicon fullerenes is suggested, with a hope that it can provide guidance to future synthesis of "bucky" silicon.

Original languageEnglish (US)
Pages (from-to)13845-13849
Number of pages5
JournalJournal of the American Chemical Society
Volume126
Issue number42
DOIs
StatePublished - Oct 27 2004

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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