期刊
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE
卷 7, 期 1, 页码 199-204出版社
AMER SCIENTIFIC PUBLISHERS
DOI: 10.1166/jctn.2010.1345
关键词
Bimetallic Clusters; Structural Properties; Genetic Algorithms
类别
资金
- CONACyT [24060]
We present an extensive study of the structural and energetic changes of 102-atom PdmPt102-m nanoparticles as a function of composition m, where the interatomic interactions are modeled with the many-body Gupta potential. The minimum energy structures are obtained through a genetic algorithm. The excess energy is calculated, as well as the radial distribution of atoms, n(r), which is computed for each composition. The results indicate a multi-layer segregation for some compositions, with a shell growth sequence as follows a core with a small number of Pd atoms is followed by an intermediate shell of Pt atoms and the external shell consists of Pd atoms. A region where Pd and Pt atoms are mixed is observed between the outermost and intermediate shells. Furthermore, the pure Pd-102 and Pt-102 nanoparticles have capped Marks decahedron structures, while several different lowest energy structures are observed for the bimetallic clusters in the range of compositions studied here.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据