Valence of D5h C50 Fullerene
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- 作者：Zijian Xu ; Jiaguang Han ; Zhiyuan Zhu ; Wei Zhang
- 刊名：Journal of Physical Chemistry A
- 出版年：2007
- 出版时间：February 1, 2007
- 年：2007
- 卷：111
- 期：4
- 页码：656 - 665
- 全文大小：370K
- 年卷期：v.111,no.4(February 1, 2007)
- ISSN：1520-5215
文摘
The energetic and electronic properties of D5h C50 before and after passivation by H or Cl are investigatedusing first-principle computational method of density functuional theory with generalized gradient approximationand local density approximation functionals. The results show that H or Cl addition can lead to energeticstabilization. Additions also increase the highest occupied molecular orbit-lowest unoccupied molecular orbital(HOMO-LUMO) gaps of C50 fullerides and make them chemically more stable. In the series of C50H2m (m= 0~7), the Saturn-shaped D5h C50H10 has the largest HOMO-LUMO gap, which suggests that such a structureof C50H10 is a "magic-number" stable one of C50 adducts, and ten is a pseudovalence or effective valence ofC50 fullerene pseudoatom. This point also is supported by the energetic properties of C50H2m series such asbinding energies, etc. A minimal energy reaction pathway is constructed to get C50H10 and C50H14. Someuseful experience for determining the favorable addition sites was summarized. A simple steric method isdeveloped to predict the effective valences of classical fullerenes.