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阳离子 Au n Be + (n = 1-8)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。

Equilibrium geometries, stabilities, and electronic properties of the cationic Au n Be + (n = 1-8) clusters: comparison with pure gold clusters.

机构信息

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, China.

出版信息

J Mol Model. 2012 Aug;18(8):3553-62. doi: 10.1007/s00894-012-1365-8. Epub 2012 Feb 14.

Abstract

Ab initio method based on density functional theory at PW91PW91 level has been applied in studying the geometrical structures, relative stabilities, and electronic properties of small bimetallic Au(n)Be(+) (n = 1-8) cluster cations. The geometrical optimizations indicate that a transition point from preferentially planar (two-dimensional) to three-dimensional (3D) structures occurs at n = 6. The relative stabilities of Au(n)Be(+) clusters for the ground-state structures are analyzed based on the averaged binding energies, fragmentation energies, and second-order difference of energies. The calculated results reveal that the AuBe(+) and Au(5)Be(+) clusters possess higher relative stability for small size Au(n)Be(+) (n = 1-8) clusters. The HOMO-LUMO energy gaps as a function of the cluster size exhibit a pronounced even-odd alternation phenomenon. Sequently, the natural population analysis and polarizability for our systems have been analyzed and compared further.

摘要

基于密度泛函理论的从头算方法(PW91PW91 水平)已被应用于研究小双金属 Au(n)Be(+)(n=1-8)团簇阳离子的几何结构、相对稳定性和电子性质。几何优化表明,从优先平面(二维)到三维(3D)结构的转变发生在 n=6。基于平均结合能、离解能和能量二阶差,分析了基态结构下 Au(n)Be(+) 团簇的相对稳定性。计算结果表明,AuBe(+) 和 Au(5)Be(+) 团簇在较小尺寸的 Au(n)Be(+)(n=1-8)团簇中具有更高的相对稳定性。作为团簇尺寸函数的 HOMO-LUMO 能隙表现出明显的奇偶交替现象。随后,进一步分析和比较了我们体系的自然布居分析和极化率。

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