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

Yi Zhao; Nan Li; Wen Guo Xu; Qian Shu Li

doi:10.1002/qua.21064

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

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

^*Corresponding author for this work

School of Mechatronical Engineering

Research output: Contribution to journal › Article › peer-review

11 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 language	English
Pages (from-to)	81-91
Number of pages	11
Journal	International Journal of Quantum Chemistry
Volume	107
Issue number	1
DOIs	https://doi.org/10.1002/qua.21064
Publication status	Published - Jan 2007

Keywords

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

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10.1002/qua.21064

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title = "Structure and stability of Be6, Be6+, and Be6- clusters",

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.",

keywords = "Ab initio and DFT calculations, Aromaticity, Be cluster, Multi-center bond, NBO analysis",

author = "Yi Zhao and Nan Li and Xu, {Wen Guo} and Li, {Qian Shu}",

year = "2007",

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doi = "10.1002/qua.21064",

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AU - Zhao, Yi

AU - Li, Nan

AU - Xu, Wen Guo

AU - Li, Qian Shu

PY - 2007/1

Y1 - 2007/1

N2 - 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.

AB - 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.

KW - Ab initio and DFT calculations

KW - Aromaticity

KW - Be cluster

KW - Multi-center bond

KW - NBO analysis

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JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

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ER -

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

Abstract

Keywords

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