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 language | English (US) |
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Pages (from-to) | 13845-13849 |
Number of pages | 5 |
Journal | Journal of the American Chemical Society |
Volume | 126 |
Issue number | 42 |
DOIs | |
State | Published - Oct 27 2004 |
ASJC Scopus subject areas
- Catalysis
- General Chemistry
- Biochemistry
- Colloid and Surface Chemistry