Endohedral Silicon Fullerenes Si N (27 ≤ N ≤ 39)

We have performed an unbiased search for the lowest-energy geometric structures of medium-sized silicon clusters Si N (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 th...

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Bibliographic Details
Published in:Journal of the American Chemical Society 2004-10, Vol.126 (42), p.13845-13849
Main Authors: Yoo, Soohaeng, Zhao, Jijun, Wang, Jinlan, Zeng, Xiao Cheng
Format: Article
Language:English
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Summary:We have performed an unbiased search for the lowest-energy geometric structures of medium-sized silicon clusters Si N (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.
ISSN:0002-7863
1520-5126
DOI:10.1021/ja046861f