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

ABSTRACT: 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.

SUBMITTER: Du R

PROVIDER: S-EPMC6731704 | biostudies-literature | 2019 Aug

REPOSITORIES: biostudies-literature

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

Du Rongbin R Tang Sai S Wu Xia X Xu Yiqing Y Chen Run R Liu Tao T

Royal Society open science 20190807 8

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. Cu<sub>core</sub>Au<sub>s ...[more]

PMID: 31598237

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