ISSN:
0192-8651
Keywords:
structure
;
stability
;
B+13 clusters
;
B3LYP/6-31G* density functional theory
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
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
Additional Material:
8 Ill.
Type of Medium:
Electronic Resource
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