【摘 要】
：
The structure and energy of boron nitrides, (BN)n (n = 10—41), have been investigated theoretically. The most stable cages have been constructed on the basis o
【机 构】
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Department of Chemistry, Shanxi Normal University,Department of Chemistry, Shanxi Normal University,
【出 处】
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Chinese Science Bulletin
论文部分内容阅读
The structure and energy of boron nitrides, (BN)n (n = 10—41), have been investigated theoretically. The most stable cages have been constructed on the basis of a simple design principle, and the predicated stability has been validated at the B3LYP/6-31G* level of theory. Among these, the Th symmetrical (BN)12 cluster has been confirmed to be the most stable cage on the basis of the calculated disproportation energy and binding energy per BN unit.
The structure and energy of boron nitrides, (BN) n (n = 10-41), have been investigated theoretically. The most stable cages have been constructed on the basis of a simple design principle, and the predicated stability has been validated at the B3LYP / 6-31G * level of theory. Among these, the Th symmetrical (BN) 12 cluster has been confirmed to be the most stable cage on the basis of the calculated disproportation energy and binding energy per BN unit.
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