Structure and stability of B+13 clusters |
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| Authors: | Feng Long Gu Xiaomei Yang Au-Chin Tang Haijun Jiao Paul von R Schleyer |
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| Institution: | 1. Institute of Theoretical Chemistry, Universität Erlangen–Nürnberg, Egerlandstrasse 3, D-91058 Erlangen, Germany;2. Computer Chemistry Center, Institut für Organische Chemie, Universität Erlangen–Nürnberg, Henkestrasse 42, D-91054 Erlangen, Germany;3. Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, People's Republic of China |
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| Abstract: | The structures and energies of B+13, observed experimentally to be an unusually abundant species among cationic boron clusters, have been studied systematically with B3LYP/6–31G* density functional theory. The most thermodynamically stable B+12 and B+13 clusters are confirmed to have planar or quasiplanar rather than globular structures. However, the computed dissociation energies of the 3-dimensional B+13 clusters are much closer to the experimental values than those of the planar or quasiplanar structures. Hence, planar and 3-dimensional B+13 may both exist. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 203–214, 1998 |
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| Keywords: | structure stability B+13 clusters B3LYP/6–31G* density functional theory |
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