Theoretical study of the structures of bimetallic Ag-Au and Cu-Au clusters up to 108 atoms

被引：8

作者：

Du, Rongbin ^{[1
]}

Tang, Sai ^{[1
]}

Wu, Xia ^{[1
]}

Xu, Yiqing ^{[1
]}

Then, Run ^{[1
]}

Liu, Tao ^{[1
]}

机构：

[1] Anqing Normal Univ, Sch Chem & Chem Engn, Key Lab Funct Coordinat Cpds Anhui Higher Educ In, AnHui Prov Key Lab Optoelect & Magnetism Funct Ma, Anqing 246011, Peoples R China

来源：

ROYAL SOCIETY OPEN SCIENCE | 2019年 / 6卷 / 08期

关键词：

bimetallic clusters; stable structures; geometrical optimization; surface distribution; core/shell configuration; SHELL NANOPARTICLES; GLOBAL OPTIMIZATION; ALLOY; CORE; NANOALLOYS; GROWTH; ENERGY; SEGREGATION; TEMPERATURE; TRANSITION;

D O I：

10.1098/rsos.190342

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

The stable structures of Ag-Au and Cu-Au clusters with 1 : 1, 1 : 3 and 3 : 1 compositions with up to 108 atoms are obtained using a modified adaptive immune optimization algorithm with Gupta potential. The dominant motifs of Ag-Au and Cu-Au clusters are decahedron and icosahedron, respectively. However, in Ag-rich Ag-Au clusters, more icosahedra are found, and in Cu-rich Cu-Au clusters, there exist several decahedral motifs. Four Leary tetrahedral motifs are predicted. CucoreAushell configurations are predicted in Cu-Au clusters. In Ag-Au clusters, most Ag atoms are on the surface, but partial ones are located in the inner shell, while Au atoms are interconnected in the middle shell.

引用

页数：12

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