The Boron conundrum: the case of cationic clusters B n+ with n?=?2-0
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- 作者：Truong Ba Tai (1)
Nguyen Minh Tam (12)
Minh Tho Nguyen (1) minh.nguyen@chem.kuleuven.be - 关键词：Boron clusters – Boron cations – Heats of formation – Thermochemical parameters – Aromaticity – Electron delocalization
- 刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
- 出版年：2012
- 出版时间：June 2012
- 年：2012
- 卷：131
- 期：6
- 页码：DOI: 10.1007/s00214-
- 全文大小：1.1 MB
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- 刊物类别：Chemistry and Materials Science
- 刊物主题：Chemistry
Theoretical and Computational Chemistry
Inorganic Chemistry
Organic Chemistry
Physical Chemistry - 出版者：Springer Berlin / Heidelberg
- ISSN：1432-2234
文摘
We investigate the molecular and electronic structure and thermochemical properties of the cationic boron clusters B n + with n = 2–20, using both MO and DFT methods. Several functionals are used along with the MP2, G3, G3B3, G4, and CCSD(T)/CBS methods. The latter is the high accuracy reference. While the TPSS, TPSSh, PW91, PB86, and PBE functionals show results comparable to high-accuracy MO methods, both BLYP and B3LYP functionals are not accurate enough for three-dimensional (3D) structures. A negligible difference is observed between the B3LYP, MP2, and CCSD(T) geometries. A transition between 2D and 3D structures occurs for this series at the B16 +–B19 + sizes. While smaller clusters B n + with n ≤ 15 are planar or quasi-planar, a structural competition takes place in the intermediate sizes of B16–19+. The B20 + cation has a 3D tubular shape. The standard heats of formation are determined and used to evaluate the cluster stability. The average binding energy tends to increase with increasing size toward a limit. All closed-shell species B n + has an aromatic character, but an enhanced stability is found for B5 + and B13 + whose aromaticity and electron delocalization are analyzed using the LOL technique.