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首页> 外文期刊>RSC Advances >Structural characterization of metal dopants (M = Ag or Au) in trimetallic M-Pd-Pt clusters
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Structural characterization of metal dopants (M = Ag or Au) in trimetallic M-Pd-Pt clusters

机译：三相M-PD-PT簇中金属掺杂剂（M = Ag或Au）的结构表征

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摘要

The structures and properties of bimetallic Pd-Pt clusters are affected by altering the metal dopants in trimetallic M-Pd-Pt (M = Ag and Au) clusters. The M-Pd-Pt clusters with up to 75 atoms are studied to investigate the structural difference caused by metal dopants, which are optimized using an adaptive immune optimization algorithm (AIOA). The tight-binding Gupta potential is adopted to describe the interatomic interactions in the trimetallic clusters. Results show that there exist significant differences between the stable structures of Ag-Pd-Pt and Au-Pd-Pt clusters for the investigated clusters. The dominant motif of 13-atom clusters is a Mackay icosahedron except for some non-icosahedral configurations, and the number of non-icosahedra in Au-Pd-Pt clusters is larger than that in Ag-Pd-Pt clusters. Furthermore, there exist many mixed decahedron/close-packed motifs in both clusters as for Pd-Pt clusters. It is also the dominant motif of 75-atom Ag-Pd-Pt clusters, however, in Au-Pd-Pt clusters the corresponding motif is Marks decahedron. Moreover, the atomic distribution of Pd and Pt atoms in Ag-Pd-Pt clusters is similar to that in Au-Pd-Pt clusters, but the Au atoms grow more closely than the Ag atoms. The relative stability for both clusters is compared by the second order finite difference parameter.
机译：通过改变三种金属M-Pd-Pt（M = Ag和Au）簇中的金属掺杂剂来影响二微金属PD-PT簇的结构和性质。研究了高达75个原子的M-Pd-Pt簇，以研究由金属掺杂剂引起的结构差异，其使用自适应免疫优化算法（AIOA）进行优化。采用紧密结合的GUPTA电位来描述三种子簇中的内部相互作用。结果表明，研究簇的Ag-Pd-Pt和Au-Pd-Pt簇的稳定结构之间存在显着差异。除了一些非ICOSaheDral配置之外，13-Atom集群的主导主题是一个麦克风Icosahedron，并且Au-pd-pt簇中的非Icosahedra的数量大于Ag-Pd-Pt簇的数量。此外，在两个簇中存在许多混合的DeCahedron /封闭的基序，如PD-PT簇。然而，它也是75-Atom Ag-Pd-PT簇的主导基序，然而，在AU-PD-PT簇中，相应的图案是标记Decahedron。此外，Ag-Pd-Pt簇中Pd和Pt原子的原子分布类似于Au-Pd-Pt簇中的Pd原子，但是Au原子比Ag原子更紧密地生长。通过二阶有限差分参数比较两个簇的相对稳定性。

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  • 来源
    《RSC Advances》 |2015年第63期|共7页
  • 作者

    Wu Xia; Liu Qiman; Sun Yan; Wu Genhua;

  • 作者单位

    Anqing Normal Univ Sch Chem &

    Chem Engn Anqing 246011 Peoples R China;

    Anqing Normal Univ Sch Chem &

    Chem Engn Anqing 246011 Peoples R China;

    Hebei United Univ Coll Chem Engn Tangshan 063009 Peoples R China;

    Anqing Normal Univ Sch Chem &

    Chem Engn Anqing 246011 Peoples R China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 化学;
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