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Structure and stability of B~5~C and C~5~B clusters by Chunhui Liu; Lili Liu; Peilin Han; Mingsheng Tang; Huafeng Fu is a Chemistry article available to read on EtoBox.

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## Abstract Geometry optimizations and vibrational frequencies of B~5~C and C~5~B clusters were calculated with the Becke‐3LYP method using the 6‐311+G(d) basis set and some stable configurations of B~5~C and C~5~B clusters have been found. The most stable structure of B~5~C is a planar six‐membered ring. However, for C~5~B clusters, the most stable structure is linear with a boron atom in position 3. Various configurations of B~5~C clusters containing three‐membered boron rings have predominance in energy, whereas various configurations of C~5~B clusters containing three‐membered carbon rings are disadvantageous in energy. In B~5~C clusters, isomer2 can be converted into isomer1 by surmounting an energy barrier of 43.83 kJ.mol^−1^. In C~5~B clusters, the conversions of isomer5 into isomer2 and isomer7 into isomer2 have energy barriers of 19.66 and 20.57 kJ.mol^−1^, respectively. Copyright © 2008 John Wiley & Sons, Ltd.

Who reads Structure and stability of B~5~C and C~5~B clusters?

Author

Chunhui Liu; Lili Liu; Peilin Han; Mingsheng Tang; Huafeng Fu

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0951-4198)

Published

2008

Language

EN

Field

Chemistry (Physical Sciences)