Investigating the metallic behavior of Na clusters using site-specific polarizabilities

被引：14

作者：

Ma, Li ^{[1
]}

Jackson, Koblar Alan ^{[2
]}

Wang, Jianguang ^{[1
]}

Horoi, Mihai ^{[2
]}

Jellinek, Julius ^{[3
]}

机构：

[1] NW Univ Xian, Dept Phys, Xian 710069, Peoples R China

[2] Cent Michigan Univ, Dept Phys, Mt Pleasant, MI 48859 USA

[3] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA

来源：

PHYSICAL REVIEW B | 2014年 / 89卷 / 03期

基金：

中国国家自然科学基金; 美国国家科学基金会; 高等学校博士学科点专项科研基金;

关键词：

SODIUM CLUSTERS; DIPOLE POLARIZABILITIES; SYSTEMS; APPROXIMATION; OPTIMIZATION; PHYSICS;

D O I：

10.1103/PhysRevB.89.035429

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A site-specific analysis scheme based on density functional theory is used to investigate the static polarizability response of Na-N clusters for N up to 80. The cluster structures used in the study stem from extensive searches for the respective global minima. The analysis involves partitioning the total cluster polarizability exactly into site (or atomic) contributions; it also results in the decomposition of the polarizability into local (or dipole) and charge transfer contributions. The computed total polarizabilities are found to be in excellent agreement with recent experimental measurements up to a small overall shift. The site analysis provides clear evidence that interior atoms in sodium clusters are strongly screened from an applied external field by the charge induced at the cluster surface. In addition, cluster size trends in the local and charge transfer contributions are shown to be reproduced very well by a simple metal sphere model. The overall picture is that of clusters exhibiting metallic behavior down to the smallest sizes.

引用

页数：10

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