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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Valence of D-5h C-50 fullerene
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Valence of D-5h C-50 fullerene

机译：D-5h C-50富勒烯的化合价

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摘要

The energetic and electronic properties of D-5h C-50 before and after passivation by H or Cl are investigated using first-principle computational method of density functuional theory with generalized gradient approximation and local density approximation functionals. The results show that H or Cl addition can lead to energetic stabilization. Additions also increase the highest occupied molecular orbit-lowest unoccupied molecular orbital (HOMO-LUMO) gaps of C-50 fullerides and make them chemically more stable. In the series of C50H2m (m = 0 similar to 7), the Saturn-shaped D-5h C50H10 has the largest HOMO-LUMO gap, which suggests that such a structure of C50H10 is a "magic-number" stable one of C-50 adducts, and ten is a pseudovalence or effective valence of C-50 fullerene pseudoatom. This point also is supported by the energetic properties of C50H2m series such as binding energies, etc. A minimal energy reaction pathway is constructed to get C50H10 and C50H14. Some useful experience for determining the favorable addition sites was summarized. A simple steric method is developed to predict the effective valences of classical fullerenes.
机译：使用具有广义梯度近似和局部密度近似功能的密度泛函理论的第一原理计算方法，研究了D-5h C-50在H或Cl钝化前后的能量和电子性质。结果表明，添加H或Cl可以导致能量稳定。添加还增加了C-50富勒分子的最高占据分子轨道-最低未占据分子轨道（HOMO-LUMO）间隙，并使它们在化学上更稳定。在C50H2m系列（m = 0，类似于7）中，土星形D-5h C50H10具有最大的HOMO-LUMO间隙，这表明C50H10的这种结构是C-的稳定的“魔数”结构50个加合物，十个是C-50富勒烯假原子的假价或有效价。 C50H2m系列的高能性质（例如结合能等）也支持了这一点。构建了一个最小的能量反应路径来获得C50H10和C50H14。总结了确定有利的加成位点的一些有用经验。开发了一种简单的空间方法来预测经典富勒烯的有效价。

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