Ontology highlight
ABSTRACT:
SUBMITTER: Ding LP
PROVIDER: S-EPMC4630652 | biostudies-literature | 2015 Nov
REPOSITORIES: biostudies-literature
Ding Li Ping LP Zhang Fang Hui FH Zhu Yong Sheng YS Lu Cheng C Kuang Xiao Yu XY Lv Jian J Shao Peng P
Scientific reports 20151103
The structural and electronic properties for the global minimum structures of medium-sized neutral, anionic and cationic Sin(μ) (n = 20-30, μ = 0, -1 and +1) clusters have been studied using an unbiased CALYPSO structure searching method in conjunction with first-principles calculations. A large number of low-lying isomers are optimized at the B3PW91/6-311 + G* level of theory. Harmonic vibrational analysis has been performed to assure that the optimized geometries are stable. The growth behavio ...[more]