School of Chemistry and Chemical Engineering, Anqing Normal University, Anqing, P R China.
J Phys Chem A. 2011 Nov 24;115(46):13316-23. doi: 10.1021/jp208514m. Epub 2011 Nov 2.
The putative global minimum structures of Cu-Ag-Au trimetallic clusters with 19 and 55 atoms are obtained by adaptive immune optimization algorithm (AIOA) with the Gupta potential. For the 19-atom trimetallic clusters, the results indicate that all of them have double-icosahedral motifs. For the optimized structures of Cu(13)Ag(n)Au(42-n) (n = 1-41), the clusters can be categorized into 19 Mackay icosahedral structures, 1 6-fold pancake structure, and 21 ring-like structures linked by three face-sharing double-icosahedra. Furthermore, the segregation phenomena of the Cu, Ag, and Au atoms in the Cu-Ag-Au trimetallic clusters are studied to provide useful information for geometric character. Results show that Cu and Ag atoms prefer to locate in the inner-shell and on the surface, respectively, whereas Au atoms mainly locate in the middle-shell and tend to solve into Cu and Ag atoms.
采用 Gupta 势的自适应免疫优化算法 (AIOA) 获得了具有 19 个和 55 个原子的 Cu-Ag-Au 三金属团簇的假定全局最小结构。对于 19 原子三金属团簇，结果表明它们均具有双二十面体基元。对于优化的 Cu(13)Ag(n)Au(42-n)（n=1-41）结构，团簇可分为 19 个 Mackay 二十面体结构、1 个 6 重平面结构和 21 个由 3 个面共享双二十面体连接的环状结构。此外，还研究了 Cu-Ag-Au 三金属团簇中 Cu、Ag 和 Au 原子的偏析现象，为几何特征提供了有用的信息。结果表明，Cu 和 Ag 原子分别优先位于内壳层和表面，而 Au 原子主要位于中壳层并倾向于溶入 Cu 和 Ag 原子。
