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Wenwen Cui, Cheng Wang, Jingling Shao and Xiaolei Zhu Geometry, stability, and isomerization of BnN2 (n = 1−6) isomers International Journal of Quantum Chemistry 113

Version of Record online: 30 MAY 2013 | DOI: 10.1002/qua.24443

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The study of clusters plays a crucial role in the comprehension of the scale-up from molecule to bulk material. The prediction of kinetic stability for boron–nitrogen (BnN2) clusters is very challenging since the potential energy surface becomes very complicated as the number of atoms per cluster increases. This work finds some thermodynamically and kinetically stable BnN2 isomers that should be experimentally detectable.

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