title: Endohedral silicon fullerenes sinN (27 < or = N < or = 39).
abstract: 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.
authors.affiliation: Department of Chemistry and Center for Materials Research & Analysis, University of Nebraska, Lincoln, Nebraska 68588, USA.
authors.forename: Soohaeng
authors.initials: S
authors.lastname: Yoo
authors.forename: Jijun
authors.initials: J
authors.lastname: Zhao
authors.forename: Jinlan
authors.initials: J
authors.lastname: Wang
authors.forename: Xiao Cheng
authors.initials: XC
authors.lastname: Zeng