Structure and stability of B8 clusters

Qianshu Li; Yi Zhao; Wenguo Xu; Nan Li

doi:10.1002/qua.20290

Structure and stability of B₈ clusters

Qianshu Li^*, Yi Zhao, Wenguo Xu, Nan Li

^*Corresponding author for this work

School of Mechatronical Engineering

Beijing Institute of Technology

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

20 Citations (Scopus)

Abstract

We investigated various isomers of B₈ clusters with ab initio (MP2) and density function theory (DFT) methods (B3LYP and B3PW91). Nineteen B₈ isomers were determined to be local minima on their potential energy hypersurfaces by the B3LYP, B3PW91, and MP2 methods. Fifteen of these structures are first reported. The most stable neutral B₈ cluster is the regular heptagon, with another boron atom at the center (D_7h, triplet), in agreement with results reported previously. The natural bond orbital (NBO) analysis and nucleus-independent chemical shifts (NICS) further reveal that the most stable species have delocalized π bond and multicentered π bonds and therefore exhibit multiple-fold aromaticity.

Original language	English
Pages (from-to)	219-229
Number of pages	11
Journal	International Journal of Quantum Chemistry
Volume	101
Issue number	2
DOIs	https://doi.org/10.1002/qua.20290
Publication status	Published - 15 Jan 2005

Keywords

Ab initio and DFT calculations
Aromaticity
B clusters

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AU - Li, Qianshu

AU - Zhao, Yi

AU - Xu, Wenguo

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N2 - We investigated various isomers of B8 clusters with ab initio (MP2) and density function theory (DFT) methods (B3LYP and B3PW91). Nineteen B8 isomers were determined to be local minima on their potential energy hypersurfaces by the B3LYP, B3PW91, and MP2 methods. Fifteen of these structures are first reported. The most stable neutral B8 cluster is the regular heptagon, with another boron atom at the center (D7h, triplet), in agreement with results reported previously. The natural bond orbital (NBO) analysis and nucleus-independent chemical shifts (NICS) further reveal that the most stable species have delocalized π bond and multicentered π bonds and therefore exhibit multiple-fold aromaticity.

AB - We investigated various isomers of B8 clusters with ab initio (MP2) and density function theory (DFT) methods (B3LYP and B3PW91). Nineteen B8 isomers were determined to be local minima on their potential energy hypersurfaces by the B3LYP, B3PW91, and MP2 methods. Fifteen of these structures are first reported. The most stable neutral B8 cluster is the regular heptagon, with another boron atom at the center (D7h, triplet), in agreement with results reported previously. The natural bond orbital (NBO) analysis and nucleus-independent chemical shifts (NICS) further reveal that the most stable species have delocalized π bond and multicentered π bonds and therefore exhibit multiple-fold aromaticity.

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Structure and stability of B₈ clusters

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Keywords

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