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Cheng Wang, Wenwen Cui, Jingling Shao, Xiaolei Zhu and Xiaohua Lu Exploration on the structure, stability, and isomerization of planar CnB5 (n = 1−7) clusters International Journal of Quantum Chemistry 113

Version of Record online: 11 JUN 2013 | DOI: 10.1002/qua.24491

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Carbon–boron binary compounds have been the topic of many experimental and theoretical studies because of their potential industry applications. In this work, the geometry, stability, nature of bonding, and isomerization of planar CnB5 (n = 1–7) clusters are investigated. Clusters with an even n have relatively higher stability. Two thermodynamically and kinetically stable isomers are found, which are expected to be experimentally detectable. Simulated spectra are expected to aid experimental efforts.

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