CAS OpenIR  > 中科院上海应用物理研究所2004-2010年
Valence of D-5h C-50 fullerene
Xu, ZJ(许子健); Han, JG; Zhu, ZY(朱志远); Zhang, W(张伟); Xu, ZJ (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China
AbstractThe 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.
Subject AreaPhysics
Indexed BySCI
Funding Project应物所项目组
WOS IDWOS:000243705200018
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Cited Times:12[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Corresponding AuthorXu, ZJ (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China
Recommended Citation
GB/T 7714
Xu, ZJ,Han, JG,Zhu, ZY,et al. Valence of D-5h C-50 fullerene[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2007,111(4):656.
APA Xu, ZJ,Han, JG,Zhu, ZY,Zhang, W,&Xu, ZJ .(2007).Valence of D-5h C-50 fullerene.JOURNAL OF PHYSICAL CHEMISTRY A,111(4),656.
MLA Xu, ZJ,et al."Valence of D-5h C-50 fullerene".JOURNAL OF PHYSICAL CHEMISTRY A 111.4(2007):656.
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