Suppr超能文献

掺杂铜的金团簇的电子和结构研究:Aun-1Cu-(n = 13 - 19)

Electronic and structural investigations of gold clusters doped with copper: Aun-1Cu- (n=13-19).

作者信息

Zorriasatein Shahab, Joshi Kavita, Kanhere D G

机构信息

Department of Physics, University of Pune, Ganeshkhind, Pune 411 007, India.

出版信息

J Chem Phys. 2008 May 14;128(18):184314. doi: 10.1063/1.2913153.

Abstract

We have obtained the ground state and the equilibrium geometries of Au(n) (-) and Au(n-1)Cu(-) in the size range of n=13-19. We have used first principles density functional theory within plane wave and Gaussian basis set methods. For each of the cluster we have obtained at least 100 distinct isomers. The anions of gold clusters undergo two structural transformations, the first one from flat cage to hollow cage and the second one from hollow cage to pyramidal structure. The Cu doped clusters do not show any flat cage structures as the ground state. The copper doped systems evolve from a general 3D structure to hollow cage with Cu trapped inside the cage at n=16 and then to pyramidal structure at n=19. The introduction of copper atom enhances the binding energy per atom as compared to gold cluster anions.

摘要

我们已经获得了n = 13 - 19尺寸范围内Au(n)(-)和Au(n - 1)Cu(-)的基态和平衡几何结构。我们使用了平面波和高斯基组方法中的第一性原理密度泛函理论。对于每个团簇,我们至少获得了100种不同的异构体。金团簇阴离子经历了两种结构转变,第一种是从扁平笼状到中空笼状,第二种是从中空笼状到金字塔结构。掺杂铜的团簇在基态时不显示任何扁平笼状结构。掺杂铜的体系从一般的三维结构演变为在n = 16时铜被困在笼内的中空笼状结构,然后在n = 19时演变为金字塔结构。与金团簇阴离子相比,铜原子的引入提高了每个原子的结合能。

文献AI研究员

20分钟写一篇综述,助力文献阅读效率提升50倍。

立即体验

用中文搜PubMed

大模型驱动的PubMed中文搜索引擎

马上搜索

文档翻译

学术文献翻译模型,支持多种主流文档格式。

立即体验