文献类型：期刊文献

英文题名：Stuffed Cage Structures and Properties of Neutral and Charged Au38 Nanocluster

作者：Zhao, Li-Xia[1];Zhang, Meng[1];Feng, Xiao-Juan[1];Zhang, Hong-Yu[1];Zhang, Wen-Li[2];Luo, You-Hua[1]

机构：[1]E China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China;[2]E China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China

年份：2013

卷号：24

期号：1

起止页码：123

外文期刊名：JOURNAL OF CLUSTER SCIENCE

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000314678500012)】；

基金：This work is financially supported by the Fundamental Research Funds for the Central Universities of China (WM.1114055) and Science Foundation for the Excellent Youth Scholars of East China University of Science and Technology (YK0157133).

语种：英文

外文关键词：Density functional theory; Au-38 nanocluster

摘要：Taking Au-38 as a prototype, hollow cages with different arrangements and those stuffed by a different number of atoms have been studied by using the scalar relativistic density functional theory. The global minimum structures of Au (38) (i) (i = 0, +/- 1) are found to exhibit low symmetry core-shell structures: Au-38 and Au (38) (-) feature a four-atom tetrahedral core and Au (38) (+) possesses a six-atom octahedron core. For the neutral Au-38, the tube-like structure has the highest chemical stability. The obtained information forms the basis for future chemisorption studies to unravel the catalytic effects of gold nanoparticles.