Size Evolution of the 2e-Superatom in Ligand-Protected Au Nanoclusters: Au2-(AuL)1–12 (L = Cl, SH, SCH3, PH2, and P(CH3)2),The Journal of Physical Chemistry C

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Size Evolution of the 2e-Superatom in Ligand-Protected Au Nanoclusters: Au2-(AuL)1–12 (L = Cl, SH, SCH3, PH2, and P(CH3)2)
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2016-01-25 00:00:00 , DOI: 10.1021/acs.jpcc.5b10612
Wangdan Liu ₁ , Longjiu Cheng ₁

Affiliation

Ligand-protected gold (Au-L) nanoclusters have attracted much attention due to their unique properties, and the superatom concept as a significantly well-known concept to explain the electronic stability was suggested. Although there has been a lot of major progress in this field, size evolution of the superatom is still little known because of limited experimental data. To give a direct and overall view of size evolution of the superatom in Au-L clusters, the Au₂-(AuL)_1–12 (L = Cl, SH, SCH₃, PH₂, P(CH₃)₂) system is taken as a test case. The global minimum geometries are studied by using a method combining the genetic algorithm with density functional theory. The gold cores in these structures consist of Au₃, Au₄, Au₅, and Au₆ 2e-superatoms protected by staple motifs. The 2e-superatoms were confirmed by chemical bonding analysis using the adaptive natural density partitioning method. The aromatic properties of the center of these compounds have been explored by the nucleus-independent chemical shift method, which indicates that the superatoms are highly aromatic. This work gives a clear size evolution of the 2e-superatomic Au-L clusters with 1 to 12 ligands, which discovers the growth mechanism of Au-L clusters with different ligands.

中文翻译：

受配体保护的金纳米簇中2e-超原子的尺寸演化：Au _2-（AuL）_1–12（L = Cl，SH，SCH ₃，PH ₂和P（CH ₃）₂）

配体保护的金（Au-L）纳米团簇因其独特的性能而备受关注，因此提出了超级原子概念作为解释电子稳定性的非常著名的概念。尽管在该领域已经取得了许多重大进展，但是由于有限的实验数据，超原子的尺寸演变仍然鲜为人知。为了直接直观地了解Au-L团簇中超原子的尺寸演化，Au _2-（AuL）_1–12（L = Cl，SH，SCH ₃，PH ₂，P（CH ₃）₂）系统作为测试用例。通过使用遗传算法和密度泛函理论相结合的方法研究全局最小几何形状。这些结构中的金芯由Au ₃，Au ₄，Au ₅和Au _6组成2e-超原子受钉书针图案保护。使用自适应自然密度分配方法通过化学键合分析确定了2e-超原子。这些化合物中心的芳族性质已通过不依赖核的化学位移方法进行了研究，这表明超原子是高度芳族的。这项工作给出了具有1至12个配体的2e-超原子Au-L团簇的清晰尺寸演化，从而发现了具有不同配体的Au-L团簇的生长机理。

更新日期：2016-01-25

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