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C_(18)B_2的结构和稳定性

Structure and Stability of C_(18)B_2 Clusters
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摘要 本文利用密度泛函理论(DFT),在B3LYP/6-31G 水平上对C18B2的三种构型(单环,碗状和fullerene)的37个异构体进行了几何优化计算,得到了C18B2的最稳定构型为具有fullerene结构的F1＿3结构,比较了C20和C18B2的电荷布居,发现C18B2的稳定性与电荷布居数和两个硼原子沿化学键的距离密切相关. In this article, using density functional theory (DFT), the 37 isomers of C18B2 clusters with single ring, bowl-like and fullerene structure were optimized at B3LYP/6-31G* level. The results show that the most stable structure is F1_3 fullerene structure with C2v point group. Moreover, comparing the charge population between C20 and its corresponding structure C18B2, we find that the stability of C18B2 is related with the charge population and the distance between two boron atoms along with the bonds.
作者 张聪杰 武海顺
机构地区 山西师范大学化学与材料科学学院
出处 《山西师范大学学报（自然科学版）》 2003年第3期31-38,共8页 Journal of Shanxi Normal University(Natural Science Edition)
基金 山西省青年科学基金(20221012).
关键词 C18B2 分子结构 稳定性 密度泛函理论 fullerene结构 稳定构型 量子化学计算 电荷布居 C_(18)B_2 Density functional theory Stability Charge population
分类号 O635.1 [理学—高分子化学] O631.12 [理学—高分子化学]
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山西师范大学学报（自然科学版）
2003年 第3期

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