文献类型：期刊文献

英文题名：High stability of the goldalloy fullerenes: A density functional theory investigation of M₁₂@Au₂₀ (M = Na, Al, Ag, Sc, Y, La, Lu, and Au) clusters

作者：Zhang Meng[1];Feng Xiao-Juan[1];Zhao Li-Xia[1];Zhang Hong-Yu[1];Luo You-Hua[1]

机构：[1]E China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China

年份：2012

卷号：21

期号：5

外文期刊名：CHINESE PHYSICS B

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000303999000066)】；

基金：Project supported by the National Natural Science Foundation of China (Grant No. 11104075) and the Fundamental Research Funds for the Central Universities of China (Grant No. WM0911005).

语种：英文

外文关键词：nanostructures; gold fullerenes; density functional theory

摘要：Discovering highly stable metal fullerenes such as the celebrated C-60 is interesting in cluster science as they have potential applications as building blocks in new nanostructures. We here investigated the structural and electronic properties of the fullerenes M-12@Au-20 (M = Na, Al, Ag, Sc, Y, La, Lu, and Au), using a first-principles investigation with the density functional theory. It is found that these compound clusters possess a similar cage structure to the icosahedral Au-32 fullerene. La-12@Au-20 is found to be particularly stable among these clusters. The binding energy of La-12@Au-20 is 3.43 eV per atom, 1.05 eV larger than that in Au-32. The highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap of La-12@Au-20 is only 0.31 eV, suggesting that it should be relatively chemically reactive.