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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Prediction of low-energy isomers of large fullerenes from C-132 to C-160
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Prediction of low-energy isomers of large fullerenes from C-132 to C-160

机译：预测大型富勒烯从C-132到C-160的低能异构体

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摘要

To predict energetically favored isomers, we used a topological scheme as a prescreening tool to select candidate isomers for each fullerene from C-106 to C-160. Comparison with the PM3 and tight-binding ( TB) potential calculated results and few published data for the low-energy isomers of C-106 to C-130 indicates that the prescreening approach is feasible. For each fullerene from C-132 up to C-160, the selected 1000 candidate isomers were further optimized by PM3 and TB potential. The analysis of the semiempirical PM3 and TB results of C-106 to C-160 provides some qualitative features of the large fullerenes. Furthermore, calculations at the B3LYP/6-31G*//B3LYP/3-21G level of theory were carried out on the top ten PM3 and TB low-energy isomers of C-132 to C-160 to accurately predict the stable isomers, and the HOMO-LUMO gap, the ionization energy, and electron affinity of the lowest-energy isomers were also investigated at the same level.
机译：为了预测在能量上有利的异构体，我们使用拓扑方案作为预筛选工具，为C-106至C-160中的每个富勒烯选择候选异构体。与PM3和紧密结合（TB）的潜在计算结果进行比较，以及C-106至C-130的低能异构体的少量公开数据表明，预筛选方法是可行的。对于从C-132到C-160的每个富勒烯，通过PM3和TB潜力进一步优化了所选的1000个候选异构体。对C-106至C-160的半经验PM3和TB结果的分析提供了大型富勒烯的定性特征。此外，对B-LYP / 6-31G * // B3LYP / 3-21G的理论水平进行了计算，对C-132至C-160的前10种PM3和TB低能异构体进行了精确计算，最低能量异构体的HOMO-LUMO间隙，电离能和电子亲和力也在相同水平下进行了研究。

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