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首页> 外文期刊>Nanoscale >Exploring the structure evolution and core/ligand structure patterns of a series of large sized thiolate-protected gold clusters Au145-3N(SR)(60-2N)(N=1-8): a first principles study
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Exploring the structure evolution and core/ligand structure patterns of a series of large sized thiolate-protected gold clusters Au145-3N(SR)(60-2N)(N=1-8): a first principles study

机译：探索结构演化和核心/配体一系列大型的结构模式thiolate-protected黄金集群Au145-3N (SR) (60-2N) (N = 1 - 8):第一原则研究

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The atomic structures of many atomically precise nanosized ligand protected gold clusters have been resolved recently. However, the determination of the atomic structures of large sized ligand protected gold clusters containing metal atoms over similar to 100 is still a grand challenge. The lack of structural information of these larger sized clusters has greatly hindered the understanding of the structure evolution and structure-property relations of ligand protected gold nanoclusters. In this work, we theoretically studied the structure evolution of a series of large sized Au145-3N(SR)(60-2N) (N = 18) clusters based on an [Au-2@Au(SR)(2)] fragmentation pathway starting from a model Au-145(SR)(60) cluster. Through comprehensively searching the atomic structure of various clusters and evaluating their stabilities by means of first principles calculations, the stabilization mechanism of experimentally reported Au-130(SR)(50) and Au-133(SR)(52) clusters is first rationalized. Our studies indicated that Au-130(SR)(50) and Au-133(SR)(52) are two critical sized clusters on which the gold cores underwent configuration transitions between decahedral and icosahedral cores. The energy comparisons of various cluster isomer structures indicated that the Au-130(SR)(50), Au-127(SR)(48), Au-124(SR)(46) and Au-121(SR)(44) clusters favored a decahedral core, while the Au-133(SR)(52), Au-136(SR)(54), Au-139(SR)(56), and Au-142(SR)(58) clusters preferred icosahedral gold cores. Furthermore, we also find that the cuboctahedral gold core is less stable in the cluster size region between similar to 120 and similar to 140 gold atoms. The optical absorption properties and relative thermodynamic stabilities of the Au145-3N(SR)(60-2N) (N = 18) clusters are also surveyed by density functional theory (DFT) and time-dependent DFT calculations.
机译：许多自动精确的原子结构纳米尺度的配体保护黄金集群最近被解决。原子结构的决心很大大小的配体保护黄金集群包含金属原子在类似于100仍然是一个大挑战。这些大尺寸的集群极大地阻碍进化和结构的理解组织性能的配体保护的关系金纳米束。研究了一系列的结构进化大型Au145-3N (SR) (60-2N) (N = 18)集群基于一个[Au-2@Au (SR)(2)]的碎片路径从一个模型au - 145 (SR) (60)集群。各种集群和原子结构评估他们的稳定性的原则计算,稳定机制的实验报告非盟- 130 (SR)(50)和非盟- 133 (SR)(52)集群第一个合理化。非盟- 130 (SR)(50)和非盟- 133 (SR)(52)是两个关键尺寸的金核的集群接受配置之间的转换十面体的二十面体的核心。比较各种集群异构体的结构表示,非盟- 130 (SR) (50),非盟- 127 (SR)(48),非盟- 124 (SR)(46)和非盟- 121 (SR) (44)集群支持十面体的核心,而和非盟- 142 (SR)(58)集群首选二十面体黄金核心。cuboctahedral黄金核心是更不稳定的集群大小类似于120年和之间的地区类似于140金原子。属性和相对热力学稳定性Au145-3N (SR) (60-2N) (N = 18)集群也调查的密度泛函理论(DFT)和时间DFT计算。

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