The structure features and stability of M_nO (M = Cu, Ag and Au; n = 2–9) clusters are investigated using the genetic algorithm combined with the density functional theory (DFT). It is found that Cu_nO and Ag_nO are more inclined to 3-dimension compact structures, while the transition of Au_nO from 2 to 3-dimensions occurs at n = 7, in which O atoms prefer to be located on the vertexes regardless of different sizes and configurations of metal M_n cores. Due to the relativistic effect, the stability of Au_nO is maximum, while the Ag_nO are less stable, and that of Cu_nO is in between them. The molecular dynamics simulations show that the structures of M₄O can maintain integrity with only slight disturbances of individual atoms at a temperature of 300 K. But only the Au₄O is stable at 500K, and the Ag₄O and Cu₄O have severely structural deformation. In most cases, the density of states of larger-sized M_nO can be regarded as the superposition of small clusters, and distributions of the curves are in good agreement on the whole. The molecular orbitals reveal that the HOMO/LUMO orbitals are mainly distributed around the M atoms. The natural population analysis charges show that the charge-transferring direction is from M to O atoms, where the charge of O atoms exhibits odd–even oscillation behaviors, with different intensity peaks at the same n.

中文翻译：

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含氧造币金属簇的氧位置和电子结构

利用遗传算法结合密度泛函理论（DFT）研究了Mn O（M = Cu、Ag和Au；n = 2-9）团簇的_结构特征和稳定性。研究发现Cu _n O和Ag _n O更倾向于3维致密结构，而Au _n O从2维到3维的转变发生在n = 7时，其中O原子更倾向于位于无论金属 Mn_核的尺寸和配置如何，都可以得到不同的顶点。由于相对论效应，Au _n O 的稳定性最大，而 Ag _n O 的稳定性较差，而 Cu _n O 的稳定性介于两者之间。分子动力学模拟表明，在300 K的温度下，M ₄ O的结构可以保持完整，单个原子仅有轻微的扰动。但只有Au ₄ O在500K下是稳定的，Ag ₄ O和Cu ₄ O具有结构变形严重。大多数情况下，较大尺寸Mn O的态密度_可以看作是小团簇的叠加，且曲线分布总体上吻合较好。分子轨道显示HOMO/LUMO轨道主要分布在M原子周围。自然布居分析电荷表明，电荷转移方向是从M原子到O原子，其中O原子的电荷表现出奇偶振荡行为，在相同的n处具有不同的强度峰值。