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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Stability and Aromaticity of B_iN_i Rings and Fullerenes
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Stability and Aromaticity of B_iN_i Rings and Fullerenes

机译：B_iN_i环和富勒烯的稳定性和芳香性

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摘要

B_iN_i clusters have been studied using the hybrid B3LYP density functional and diffusion quantum Monte Carlo (DMC) methods. Different cluster families have been characterized for each cluster size using B3LYP, and the energy differences have been compared with those obtained within DMC. The DMC results predict that the global minimum energy structures are rings for i = 2-9, a three-ring structure for i = 10 and spheroids for i ≥ 11. The aromaticity of the ring structures has been studied using the nuclear independent chemical shifts (NICS) criterion. According to this criterion, rings with and odd number of BN units are aromatic, Aromatic structures are though to be the most stable, and the DMC results for the most stable structures are consistent with this hypothesis, but in some cases, the B3LYP results are not.
机译：已经使用混合B3LYP密度泛函和扩散量子蒙特卡罗（DMC）方法研究了B_iN_i团簇。使用B3LYP对每个簇大小描述了不同的簇族，并将能量差与DMC中获得的能量差进行了比较。 DMC结果预测，全局最小能量结构是i = 2-9的环，i = 10的三环结构和i≥11的球体。使用核独立的化学位移研究了环结构的芳香性（NICS）标准。根据此标准，BN单元的奇数环是芳族的，芳香结构虽然最稳定，但最稳定结构的DMC结果与此假设相符，但在某些情况下，B3LYP结果为不。

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