大尺寸四金属银-金-钯-铂团簇的结构特征

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2024-11-16 DOI:10.1016/j.cplett.2024.141766

Xia Wu, Yue Zhang

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引用次数: 0

摘要

多金属团簇的稳定结构对于探索其电化学和催化特性至关重要，因此对 147 个原子内的四金属银-金-钯-铂团簇的推定全局最小值进行了优化。结果表明，所研究的 55 原子团簇的主要图案是二十面体。对 75、101 和 147 个原子团簇的优化表明，它们的构型受到原子组成的影响。同时还讨论了原子分布的特征。此外，还分析了从二十面体 Pt13 簇到 Pd42Pt13 簇，再到 Ag-Pd-Pt 簇和 Au-Pd-Pt 簇，最后到具有二十面体图案的 147 原子 Ag-Au-Pd-Pt 簇的结构转变。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Structural features of large-size tetrametallic Ag-Au-Pd-Pt clusters

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Structural features of large-size tetrametallic Ag-Au-Pd-Pt clusters

The stable structures of multi-metallic clusters are fundamentally important for exploring the electrochemical and catalytic properties, and putative global minima of tetrametallic Ag-Au-Pd-Pt clusters within 147 atoms are optimized. Results showed that the dominant motif of the investigated 55-atom clusters is icosahedron. The optimization of 75-, 101, and 147-atom clusters showed that their configurations are affected by the atomic compositions. The characteristic of atomic distribution is also discussed. Furthermore, the structural transformation from icosahedral Pt₁₃ cluster to Pd₄₂Pt₁₃, then to Ag-Pd-Pt and Au-Pd-Pt, and finally to 147-atom Ag-Au-Pd-Pt clusters with icosahedral motifs is analyzed.

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.