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Structure and stability of B+13 clusters

โœ Scribed by Gu, Feng Long; Yang, Xiaomei; Tang, Au-Chin; Jiao, Haijun; von R. Schleyer, Paul

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
571 KB
Volume
19
Category
Article
ISSN
0192-8651

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โœฆ Synopsis

The structures and energies of B q , observed experimentally to be 13 an unusually abundant species among cationic boron clusters, have been studied systematically with B3LYPr6แŽ31G* density functional theory. The most thermodynamically stable B q and B q clusters are confirmed to have planar or 12 13 quasiplanar rather than globular structures. However, the computed dissociation energies of the 3-dimensional B q clusters are much closer to the experimental 13 values than those of the planar or quasiplanar structures. Hence, planar and 3-dimensional B q may both exist.

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