Equilibrium geometries, stabilities, and electronic properties of the bimetallic M2-doped Aun (M = Ag, Cu; n = 1-10) clusters: Comparison with pure gold clusters

Zhao Y.-R.; Kuang X.-Y.; Zheng B.-B.; Li Y.-F.; Wang S.-J.

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Equilibrium geometries, stabilities, and electronic properties of the bimetallic M2-doped Aun (M = Ag, Cu; n = 1-10) clusters: Comparison with pure gold clusters

机译：掺杂M2的双金属Aun（M = Ag，Cu; n = 1-10）团簇的平衡几何形状，稳定性和电子性质：与纯金团簇的比较

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The density functional method with relativistic effective core potential has been employed to investigate systematically the geometrical structures, relative stabilities, growth-pattern behaviors, and electronic properties of small bimetallic M2Aun (M = Ag, Cu; n = 1-10) and pure gold Aun (n ≤ 12) clusters. The optimized geometries reveal that M2 substituted Aun+2 clusters and one Au atom capped M2Aun-1 structures are dominant growth patterns of the stable alloyed M2Aun clusters. The calculated averaged atomic binding energies, fragmentation energies, and the second-order difference of energies as a function of the cluster size exhibit a pronounced even-odd alternation phenomenon. The analytic results exhibit that the planar structure Ag2Au4 and Cu2Au2 isomers are the most stable geometries of Ag2Aun and Cu2Au n clusters, respectively. In addition, the HOMO-LUMO gaps, charge transfers, chemical hardnesses and polarizabilities have been analyzed and compared further.

机译：已采用相对论有效核心电位的密度泛函方法系统地研究了小型双金属M2Aun（M = Ag，Cu; n = 1-10）和纯金的几何结构，相对稳定性，生长模式行为和电子性质Aun（n≤12）簇。优化的几何结构表明，M2取代的Aun + 2团簇和一个Au原子封端的M2Aun-1结构是稳定合金M2Aun团簇的主要生长方式。计算出的平均原子键合能，碎片能和能级的二阶差随团簇尺寸的变化表现出明显的奇数交替现象。分析结果表明，平面结构Ag2Au4和Cu2Au2异构体分别是Ag2Aun和Cu2Au n团簇最稳定的几何形状。此外，还对HOMO-LUMO的间隙，电荷转移，化学硬度和极化率进行了分析和比较。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2011年第5期|共8页
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Zhao Y.-R.; Kuang X.-Y.; Zheng B.-B.; Li Y.-F.; Wang S.-J.;
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机译：掺杂M2的双金属Aun（M = Ag，Cu; n = 1-10）团簇的平衡几何形状，稳定性和电子性质：与纯金团簇的比较
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Equilibrium geometries, stabilities, and electronic properties of the bimetallic M2-doped Aun (M = Ag, Cu; n = 1-10) clusters: Comparison with pure gold clusters

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