Endohedral silicon fullerenes sinN (27 < or = N < or = 39).
We have performed an unbiased search for the lowest-energy geometric structures of medium-sized silicon clusters SiN (27 < or = N < or = 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.
Yoo
Soohaeng
S
Department of Chemistry and Center for Materials Research & Analysis, University of Nebraska, Lincoln, Nebraska 68588, USA.
Zhao
Jijun
J
Wang
Jinlan
J
Zeng
Xiao Cheng
XC