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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Bimetallic Clusters Pt_6Au:Geometric and Electronic Structures within Density Functional Theory
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Bimetallic Clusters Pt_6Au:Geometric and Electronic Structures within Density Functional Theory

机译：双金属团簇Pt_6Au：密度泛函理论中的几何和电子结构

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摘要

Within density functional theory at the general gradient approximation for exchange and correlation(BPW91)and the relativistic 19-electron Los Alamos National Laboratory effective core pseudopotentials and basis sets(3s3p2d),the geometric and electronic structures of Pt_6Au bimetallic clusters have been studied in detail in comparison with Pt_7.A total of 38 conformations for Pt_6Au are located.The most stable conformation for Pt_6Au is a sextet with an edge-and face-capped trigonal bipyramid,in which the Au atom caps an edge of the trigonal bipyramid.Pt_6Au,in general,prefers a three-dimensional geometry and high spin electronic state with multireference character.The electronic impact of the doping of Au in Pt clusters on the overall chemical activity of the doped bimetallic cluster is not as significant as that of the doping of Pt in Au clusters;however,the doping of Au lowers the chemical activity,thus enhancing the chemoselectivity in the gas phase,of PtAu bimetallic clusters.
机译：在密度泛函理论中，以交换和相关性的一般梯度近似（BPW91）和相对论的19电子Los Alamos国家实验室的有效核心pseudo势和基集（3s3p2d）为基础，详细研究了Pt_6Au双金属簇的几何和电子结构。与Pt_7相比，总共定位了38个Pt_6Au构象.Pt_6Au最稳定的构象是带有边和面封顶的三角锥体的六面体，其中Au原子覆盖了三角锥体的边缘.Pt_6Au，通常，优选具有多参考特性的三维几何形状和高自旋电子态。Pt簇中的Au掺杂对掺杂的双金属簇的总体化学活性的电子影响不如Pt掺杂的显着在金簇中;但是，金的掺杂降低了PtAu双金属簇的化学活性，从而增强了气相中的化学选择性。

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