Structure and stability of Be6, Be6+, and Be6- clusters

Yi Zhao*, Nan Li, Wen Guo Xu, Qian Shu Li

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)

Abstract

The structure and stability of Be6, Be6+, and Be6- clusters have been investigated at the B3LYP, B3PW91, and second-order Maller-Plesset (MP2) levels of theory, along with the 6-311G* basis set for neutral and cationic clusters and the 6311+G* basis set for anion clusters. CCSD(T)/6-311+G* has also been used to calculate some neutral structure to find the most stable structure. Twelve Be6, six Be6+, and eight Be6 - isomers are identified. The distortion octahedron structure, pentagonal pyramids structure, and trapezoidal bipyramid structure are found to be the most stable structure on the neutral, cationic, and anionic surface, respectively, They are in agreement with the results reported previously. Natural bond orbital (NBO) analysis, molecular orbital (MO) pictures, and the nucleus independent chemical shift (NICS) values suggest aromatic of the neutral and cationic clusters and antiaromatic of the anionic cluster. The multi-center σ bonds and delocalized π bonds play important role in the bonding of the beryllium clusters.

Original languageEnglish
Pages (from-to)81-91
Number of pages11
JournalInternational Journal of Quantum Chemistry
Volume107
Issue number1
DOIs
Publication statusPublished - Jan 2007

Keywords

  • Ab initio and DFT calculations
  • Aromaticity
  • Be cluster
  • Multi-center bond
  • NBO analysis

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