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Formation of Ag_2, Au_2 and AgAu particles on MgO(100): DFT study on the role of support-induced charge transfer in metal-metal interactions

机译:在MgO(100)上形成Ag_2,Au_2和AgAu颗粒:DFT研究了载体诱导的电荷转移在金属-金属相互作用中的作用

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摘要

The formation of Ag_2, Au_2 and AgAu particles oriented perpendicularly to the MgO(100) surface was studied using the density functional theory. While the support induces a slight enhancement of the Ag-Ag bond (by 0.3-0.4 eV), the Au-Au bond is strongly enhanced (by 0.8-1.1 eV). Concerning the bimetallic particle, the Ag-Au bond stabilization depends on the relative position of each atom. Thus, in general terms, the strength of the metal-metal bond is determined by the nature of the terminal atom; the bond is stronger in Au-terminal particles. The partial electronic charge transfer to the terminal Au atom and its ability to polarize this charge are responsible for this energetic stabilization.
机译:使用密度泛函理论研究了垂直于MgO(100)表面取向的Ag_2,Au_2和AgAu颗粒的形成。尽管载体诱导了Ag-Ag键的轻微增强(提高了0.3-0.4 eV),但Au-Au键却得到了强烈增强(提高了0.8-1.1 eV)。关于双金属颗粒,Ag-Au键的稳定性取决于每个原子的相对位置。因此,总的来说,金属-金属键的强度取决于末端原子的性质。在Au末端颗粒中,键更牢固。部分电子电荷转移到末端Au原子及其极化此电荷的能力是这种高能稳定的原因。

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  • 来源
    《Applied Surface Science》 |2009年第16期|7380-7384|共5页
  • 作者单位

    Crupo de Materiales y Sistemas Cataliticos, Departamento de Fisica, Universidad National del Sur, Av. Alem 1253, 8000 Bahia Blanca, Argentina;

    Crupo de Materiales y Sistemas Cataliticos, Departamento de Fisica, Universidad National del Sur, Av. Alem 1253, 8000 Bahia Blanca, Argentina;

    Crupo de Materiales y Sistemas Cataliticos, Departamento de Fisica, Universidad National del Sur, Av. Alem 1253, 8000 Bahia Blanca, Argentina;

    Crupo de Materiales y Sistemas Cataliticos, Departamento de Fisica, Universidad National del Sur, Av. Alem 1253, 8000 Bahia Blanca, Argentina Departamento de Quimica, Universidad National del Sur, Av. Alem 1253, 8000 Bahia Blanca, Argentina Crupo de Materiales y Sistemas Cataliticos, Departa-mento de Fisica, Universidad Nacional del Sur, Av. Alem 1253, 8000 Bahia Blanca,Argentina;

    Crupo de Materiales y Sistemas Cataliticos, Departamento de Fisica, Universidad National del Sur, Av. Alem 1253, 8000 Bahia Blanca, Argentina;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Au/MgO; Ag/MgO; gold-silver clusters; DFT; cluster model;

    机译:金/氧化镁;银/氧化镁;金银簇;DFT;集群模型;

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