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Cite this article as: Wu Xia,Xu Yi-Qing,Du Rong-Bin,Liu Tao,Li Xiao-Fan. Modelling of core-shell structures of alloy Co-Ag and Co-Au clusters [J]. J. At. Mol. Phys.(原子与分子物理学报), 2020, 37: 67 (in Chinese)
Modelling of core-shell structures of alloy Co-Ag and Co-Au clusters
Hits 128  Download times 50  Received:December 10, 2018  Revised:December 31, 2018
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Key Words   Bimetallic clusters  Global optimization  Stable structures  Core/shell distribution
Author NameAffiliationE-mail
Wu Xia Anqing Normal University xiawu@aqnu.edu.cn 
Xu Yi-Qing 安庆师范大学化学化工学院光电磁功能材料安徽省重点实验室, 光电磁功能配合物和纳米配合物安徽省重点实验室 33531484@qq.com 
Du Rong-Bin Anqing Normal University durb@aqnu.edu.cn 
Liu Tao 安庆师范大学化学化工学院光电磁功能材料安徽省重点实验室, 光电磁功能配合物和纳米配合物安徽省重点实验室 nkxiawu@foxmail.com 
Li Xiao-Fan 安庆师范大学化学化工学院光电磁功能材料安徽省重点实验室, 光电磁功能配合物和纳米配合物安徽省重点实验室 582935686@qq.com 
Abstract
    The special catalytic and electromagnetic properties of cobalt-based binary alloy clusters have become a hot research topic. In order to explore their properties, it is necessary to determine the most stable structures. The structures of large-scale Co55Agn and Co55Aun (n = 1-55, 60, 70, 80, and 92) clusters were optimized by an adaptive immune optimization algorithm based on the constructed inner cores. The many-body Gupta potential function based on the tight-binding potential second-order moment approximation was used to describe the interatomic interaction in Co-Ag and Co-Au clusters. Results showed that the most stable structures of Co55Agn and Co55Aun (n = 1-55, 60) are mainly based on the Mackay icosahedra. The analysis of atomic distribution showed that the Co atoms are located in the inner layer, while the Ag and Au atoms are located in the outer layer, appearing core/shell configuraitons. For Co55Agn and Co55Aun (n = 70, 80, and 92) clusters, Co-Ag clusters adopt amorphous structures, but Co-Au clusters have Mackay icosahedral motifs.

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