文献类型：期刊文献

英文题名：Unraveling Special Structures and Properties of Gold-Covered Gold-Core Cage on Au33-42 Nanoparticles

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

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

年份：2015

卷号：119

期号：49

起止页码：11922

外文期刊名：JOURNAL OF PHYSICAL CHEMISTRY A

收录：;EI(收录号：20155001656409);WOS:【SCI-EXPANDED(收录号:WOS:000366339400017)】；

基金：This work is financially sponsored by Natural Science Foundation of Shanghai (No. 15ZR1409600 and 12ZR1407000), National Natural Science Foundation of China (No. 11304096 and 11204079), and Fundamental Research Funds for the Central Universities of China (WM.1514320).

语种：英文

外文关键词：Metal nanoparticles - Atoms - Electronic properties - Density functional theory - Fiber optic sensors

摘要：New low-energy atomic structures and properties of medium-size gold nanoparticles (Au33-42) are studied, where the atomic positions of gold atoms are obtained on the basis of the generic formulation of shell and core concept. Hollow cage, tube-like, double-layered flat, fcc-like, and close-packed configurations are predicted. Relativistic density functional theory optimization indicated that low-symmetry stuffed configurations are all lower in energy than the others. Further analysis of the optimized structures of Au33-42 nanoparticles shows that these gold cores are all four-atom tetrahedral structures and similar to each other; only the number and positions of gold atoms at the surface of gold core are different. Compared with structure and electronic properties, Au33-42 nanoparticles have different structure stabilities and chemical activities. But they are all hybridizations of sp and d electrons. The obtained information forms the basis for future chemisorption studies to unravel the catalytic effects of gold nanoparticles.