Structures and stabilities of B7, B7+ and B7- clusters

Qian Shu Li; Liang Fa Gong; Zhi Ming Gao

doi:10.1016/j.cplett.2004.03.079

Structures and stabilities of B₇, B₇⁺ and B₇^- clusters

Qian Shu Li^*
, Liang Fa Gong
, Zhi Ming Gao

^*Corresponding author for this work

School of Chemistry and Chemical Engineering

Beijing Institute of Technology

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

35 Citations (Scopus)

Abstract

Ab initio (MP2) and density functional theory (DFT) calculations for six neutral (structures 1-6), six cationic (structures 1⁺-6⁺) and six anionic (structures 1^--6^-) isomers of B ₇ clusters have been performed. With only a few exceptions, all isomers are genuine minima. The hexagon capped by an atom structures (C _2v symmetry) are global minima for B₇ (1) and B ₇^- (1^-) and the hexagonal pyramid structure (C_6v symmetry) is the most stable B₇⁺ (1 ⁺). The aromatic natures of 1 and 1⁺, as well as the anti-aromatic character of 1^- are also discussed.

Original language	English
Pages (from-to)	220-227
Number of pages	8
Journal	Chemical Physics Letters
Volume	390
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2004.03.079
Publication status	Published - 21 May 2004

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title = "Structures and stabilities of B7, B7+ and B7- clusters",

abstract = "Ab initio (MP2) and density functional theory (DFT) calculations for six neutral (structures 1-6), six cationic (structures 1+-6+) and six anionic (structures 1--6-) isomers of B 7 clusters have been performed. With only a few exceptions, all isomers are genuine minima. The hexagon capped by an atom structures (C 2v symmetry) are global minima for B7 (1) and B 7- (1-) and the hexagonal pyramid structure (C6v symmetry) is the most stable B7+ (1 +). The aromatic natures of 1 and 1+, as well as the anti-aromatic character of 1- are also discussed.",

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AU - Li, Qian Shu

AU - Gong, Liang Fa

AU - Gao, Zhi Ming

PY - 2004/5/21

Y1 - 2004/5/21

N2 - Ab initio (MP2) and density functional theory (DFT) calculations for six neutral (structures 1-6), six cationic (structures 1+-6+) and six anionic (structures 1--6-) isomers of B 7 clusters have been performed. With only a few exceptions, all isomers are genuine minima. The hexagon capped by an atom structures (C 2v symmetry) are global minima for B7 (1) and B 7- (1-) and the hexagonal pyramid structure (C6v symmetry) is the most stable B7+ (1 +). The aromatic natures of 1 and 1+, as well as the anti-aromatic character of 1- are also discussed.

AB - Ab initio (MP2) and density functional theory (DFT) calculations for six neutral (structures 1-6), six cationic (structures 1+-6+) and six anionic (structures 1--6-) isomers of B 7 clusters have been performed. With only a few exceptions, all isomers are genuine minima. The hexagon capped by an atom structures (C 2v symmetry) are global minima for B7 (1) and B 7- (1-) and the hexagonal pyramid structure (C6v symmetry) is the most stable B7+ (1 +). The aromatic natures of 1 and 1+, as well as the anti-aromatic character of 1- are also discussed.

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SP - 220

EP - 227

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

Structures and stabilities of B₇, B₇⁺ and B₇^- clusters

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