Metallic coverings of calcium on C60

被引:9
作者
Gong, XG
Kumar, V
机构
[1] Tohoku Univ, Inst Mat Res, Aoba Ku, Sendai, Miyagi 9808577, Japan
[2] Acad Sinica, Inst Solid State Phys, Hefei 230031, Peoples R China
[3] Dr Vijay Kumar Fdn, Chennai 600078, India
基金
中国国家自然科学基金;
关键词
D O I
10.1016/S0009-2614(00)01386-5
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We present results of the electronic structure and stability of calcium coverings on C-60 using a linear combination of atomic orbitals and the local density functional approximation. Calculations on CaxC60 with x = 12, 20 and 32 show partial charge transfer from calcium atoms to C-60 and hybridization of the calcium and fullerene states. This leads to (i) a large binding energy of Ca on C-60 which decreases with an increasing coverage and (ii) formation of a metallic shell on C-60. The large abundance of the Ca32C60 complex is shown to be due to geometric factors in agreement with experiments. (C) 2001 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:238 / 244
页数:7
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