文献类型：期刊文献

英文题名：Structural influence of transition metal (Sc, Y, and Lu) atoms inside gold nanoparticles

作者：Zhao, Li Xia[1,2];Hijikata, Yuh[2,3];Irle, Stephan[2,3]

机构：[1]East China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China;[2]Nagoya Univ, Grad Sch Sci, Dept Chem, Chikusa Ku, Nagoya, Aichi 4648602, Japan;[3]Nagoya Univ, Inst Transformat Biomol WPI ITbM, Chikusa Ku, Nagoya, Aichi 4648602, Japan

年份：2017

卷号：117

期号：12

外文期刊名：INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

收录：;EI(收录号：20171503570020);WOS:【SCI-EXPANDED(收录号:WOS:000400686200002)】；

基金：This work is financially sponsored by Natural Science Foundation of Shanghai (No. 15ZR1409600), Fundamental Research Funds for the Central Universities of China (No. 222201514320), and Natural Science Foundation of China (No. 11304096).

语种：英文

外文关键词：gold nanoparticles; relativistic density functional theory; structures and stability; transition metal atoms

摘要：We theoretically investigated the influences of dopant transition metal atoms on structures and stability of gold nanoparticles. The optimized structures of Au3M and Au3M in an Au-32 cage (M=Au, Sc, Y, and Lu) obtained using relativistic density functional theory, show different configurations. Substitutions of one Au atom in the Au-4 cluster by only one M atom cause the Au3M clusters to form equilateral triangles where M atoms prefer the central position, which is different from the original rhombus structure of a pure Au-4 cluster. All Au3M nanoparticles, however, assume stable tetrahedral configurations in the Au-32 cage. Analysis of electronic structures indicates that the equilateral triangle Au3M nanoparticles have higher chemical stability, in other words, lower reactivity than Au3M@Au-32, while interaction energies between M and Au atoms in the Au3M are smaller than those in Au3M@Au-32. Different amounts of charge transfer and orbital hybridizations between the Au and M cause the change of the chemical stability and interaction energies. Our results indicate the potential manipulation of gold nanoparticle reactivity by metal substitution.