Release Time:2019-03-11  Hits:

Indexed by: Conference Paper

Date of Publication: 2015-01-01

Included Journals: SCIE、CPCI-S

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.