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Indexed by:会议论文

Date of Publication:2015-01-01

Included Journals:CPCI-S、SCIE

Volume:1642

Page Number:97-101

Key Words:ZnO clusters; cage structures; lowest-energy structures

Abstract:Fullerene-like cage structures of medium-sized (ZnO)(n) clusters with n = 15 - 24 were generated by spiral algorithm and optimized using density functional theory calculations. Most of these lowest-energy cage structures contain only four-membered and six-membered rings, whereas eight-membered rings were found in the lowest-energy cages of (ZnO)(n) (n = 19, 20, 23, 24). Our best cage configurations either reproduce or prevail the previously reported ones. The size-dependent electronic properties were also discussed.