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Nonlocal effects on the structural transition of gold clusters from planar to three-dimensional geometries

机译：关于金簇从平面到三维几何形状的结构转变的非局部影响

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摘要

Conventional density functional theory calculations heavily bias planar structures in gold clusters, failing to predict the structural transition from planar to three-dimensional geometries in experimentally detected gold species. Inspired by recent progress in calculating the defect energies of coinage metals with nonlocal effect-enhanced hybrid functionals, we have studied nonlocal effects in gold clusters. Although the hybrid functional was accurate for bulk gold, it heavily biased the planar structure for gold clusters. By including dispersive interactions into semilocal density functional calculations, we obtained an accurate vacancy formation energy of 0.72 eV for bulk gold along with the correct structural transition for gold clusters. The transition was found to occur at Au-12(-) for gold anions and at Au-8(+) for gold cations, agreeing very well with the experimental results. For neutral gold clusters, we found the transition to occur at Au-10, indicating the need for experimental verification. The results show the importance of nonlocal effects in the study of gold clusters, calling for further comprehensive theoretical and experimental studies to evaluate nonlocal effects in Au and other precious metals.
机译：传统的密度函数理论计算金簇中的重大偏置平面结构，未能预测实验检测到的金种中的平面到三维几何形状的结构转变。灵感来自最近在计算非局部效应增强的混合功能的凝固金属的缺陷能量方面的进展，我们研究了金簇中的非局部效应。虽然混合功能是散装金的准确性，但它严重偏置了金簇的平面结构。通过包括分散相互作用进入半焦密密度函数计算，我们可以为散装金而言，为散装金提供0.72eV的准确空位形成能量以及金簇的正确结构转变。发现过渡发生在Au-12（ - ）用于金阴离子和用于金阳离子的Au-8（+），与实验结果非常吻合。对于中性金簇，我们发现在AU-10发生过渡，表明需要实验验证。结果表明，非局部效应在金簇的研究中的重要性，呼吁进一步综合理论和实验研究，以评估AU和其他贵金属的非局部作用。

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  • 来源
    《RSC Advances》 |2019年第36期|共11页
  • 作者

    Wu Ping; Liu Qingxiu; Chen Gang;

  • 作者单位

    Univ Jinan Dept Phys Jinan 250022 Shandong Peoples R China;

    Univ Jinan Dept Phys Jinan 250022 Shandong Peoples R China;

    Univ Jinan Dept Phys Jinan 250022 Shandong 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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