文献类型：期刊文献

中文题名：High stability of the goldalloy fullerenes:A density functional theory investigation of M_(12)@Au_(20)(M=Na,Al,Ag,Sc,Y,La,Lu,and Au) clusters

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] Department of Physics, East China University of Science and Technology, Shanghai 200237, China

年份：2012

卷号：21

期号：5

起止页码：431

中文期刊名：Chinese Physics B

外文期刊名：Chinese Physics B

收录：CSTPCD;;EI(收录号：20122015025881);Scopus;CSCD:【CSCD2011_2012】；

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

语种：英文

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

外文关键词：Molecular orbitals - Binding energy - Fullerenes - Nanostructures - Electronic properties - Gold

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.
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 M12@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. La12@Au20 is found to be particularly stable among these clusters. The binding energy of La 12@Au20 is 3.43 eV per atom, 1.05 eV larger than that in Au32. The highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap of La12@Au20 is only 0.31 eV, suggesting that it should be relatively chemically reactive. ? 2012 Chinese Physical Society and IOP Publishing Ltd.