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首页> 外文期刊>Chemistry: A European journal >Face-Centered-Cubic Ag Nanoclusters: Origins and Consequences of the High Structural Regularity Elucidated by Density Functional Theory Calculations
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Face-Centered-Cubic Ag Nanoclusters: Origins and Consequences of the High Structural Regularity Elucidated by Density Functional Theory Calculations

机译：面对立方AG纳米纳米纳米队：密度函数理论计算阐明的高结构规律的起源和后果

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摘要

Face-centered-cubic (FCC) silver nanoclusters (NCs) adopting either cubic or half-cubic growth modes have been recently reported, but the origin of these atomic assembly patterns and how they are achieved, which would inform our understanding of larger FCC silver nanomaterials, are both unknown. In this study, the cubic and half-cubic growth modes have been unified based on common structural characteristics, and differentiated depending on the starting blocks (cubic vs. half cubic). In both categories, the silver atoms adopt octahedral Ag_6, linear AgS_2 (in projection drawing), or tetrahedral AgS_3P binding modes, and the sulfur atoms adopt T-shaped SAg_3 and orthogonal SAg4 modes. An additional T-shaped AgS_3 mode is oriented on the surface edge in cubic NCs to complete the cubic framework. Density functional theory calculations indicated that the high structural regularity originates from the strong diffusing capacity of the Ag(5d) and S(3p) orbitals, and the angular momentum distribution of the formed superatomic orbitals. The equatorial orientation of μ4-S or μ4-Ag determines whether growth stops or continues. In particular, a densityof- states analysis indicated that the octahedral silver atoms are chemically more reactive than the silver atoms in the AgS_3P motif, regardless of whether the parent NC functions as an electron donor or acceptor.
机译：最近报告了采用立方体或半立方体生长模式的面对立方（FCC）银纳米团簇（NCS），但这些原子装配模式的起源以及如何实现它们，这将以我们对更大的FCC银的理解提供信息纳米材料，都是未知的。在该研究中，基于共同的结构特征统一立方体和半立方生长模式，并根据起始块（立方与半立方）来区分。在这两个类别中，银原子采用八面体AG_6，线性AGS_2（在投影绘制中），或四面体AGS_3P结合模式，并且硫原子采用T形SAG_3和正交的SAG4模式。额外的T形AGS_3模式面向立方NC的表面边缘，以完成立方框架。密度函数理论计算表明，高结构规律源自Ag（5D）和S（3P）轨道的强扩散能力，以及所形成的超组轨道的角动量分布。 μ4-S或μ4-AG的赤道取向决定了生长是否停止或持续。特别地，密度分析表明，无论母线是否用作电子给体或受体，八面体银原子比AGS_3P基序中的银原子更具反应性。

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  • 来源
    《Chemistry: A European journal》 |2019年第61期|共10页
  • 作者

    Ying Lv; Xiangyu Ma; Jinsong Chai; Haizhu Yu; Manzhou Zhu;

  • 作者单位

    Department of Chemistry and Centre for Atomic Engineering of Advanced Materials Anhui Province Key Laboratory of Chemistry for Inorganic/Organic Hybrid Functionalized Materials Key Laboratory of Structure and Functional Regulation of Hybrid Materials (A;

    Department of Chemistry and Centre for Atomic Engineering of Advanced Materials Anhui Province Key Laboratory of Chemistry for Inorganic/Organic Hybrid Functionalized Materials Key Laboratory of Structure and Functional Regulation of Hybrid Materials (A;

    Department of Chemistry and Centre for Atomic Engineering of Advanced Materials Anhui Province Key Laboratory of Chemistry for Inorganic/Organic Hybrid Functionalized Materials Key Laboratory of Structure and Functional Regulation of Hybrid Materials (A;

    Department of Chemistry and Centre for Atomic Engineering of Advanced Materials Anhui Province Key Laboratory of Chemistry for Inorganic/Organic Hybrid Functionalized Materials Key Laboratory of Structure and Functional Regulation of Hybrid Materials (A;

    Department of Chemistry and Centre for Atomic Engineering of Advanced Materials Anhui Province Key Laboratory of Chemistry for Inorganic/Organic Hybrid Functionalized Materials Key Laboratory of Structure and Functional Regulation of Hybrid Materials (A;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 应用化学;
  • 关键词

    cluster compounds; crystal growth; density functional calculations; nanostructures; silver; structure elucidation;

    机译：簇化合物;晶体生长;密度函数计算;纳米结构;银;结构阐明;

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