nH(2)@B(12)N(12)（n = 1 - 12）团簇的稳定性和芳香性
Stability and aromaticity of nH(2)@B(12)N(12) (n=1-12) clusters.
作者信息
Giri Santanab, Chakraborty Arindam, Chattaraj Pratim K
机构信息
Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology Kharagpur, Kharagpur, India.
出版信息
Nano Rev. 2011;2. doi: 10.3402/nano.v2i0.5767. Epub 2011 Apr 26.
Abstract
Standard ab initio and density functional calculations are carried out to determine the structure, stability, and reactivity of B(12)N(12) clusters with hydrogen doping. To lend additional support, conceptual DFT-based reactivity descriptors and the associated electronic structure principles are also used. Related cage aromaticity of this B(12)N(12) and nH(2)@B(12)N(12) are analyzed through the nucleus independent chemical shift values.
摘要
进行了标准的从头算和密度泛函计算，以确定掺氢的B(12)N(12)团簇的结构、稳定性和反应活性。为了提供更多支持，还使用了基于概念密度泛函理论的反应活性描述符和相关的电子结构原理。通过核独立化学位移值分析了该B(12)N(12)和nH(2)@B(12)N(12)的相关笼状芳香性。
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