Ab Initio Study of Al Atomic Chains with Na Impurity Atom

被引：0

作者：

Furuya, Shinnosuke ^{[1
,2
]}

Gohda, Yoshihiro ^{[3
]}

Watanabe, Satoshi ^{[1
]}

机构：

[1] Univ Tokyo, Dept Mat Engn, Bunkyo Ku, 7-3-1 Hongo, Tokyo 1138656, Japan

[2] Japan Sci & Technol Agcy, CREST, Kawaguchi, Saitama 3320012, Japan

[3] Univ Ulm, Abt Theoret Chem, D-89069 Ulm, Germany

来源：

E-JOURNAL OF SURFACE SCIENCE AND NANOTECHNOLOGY | 2006年 / 4卷

关键词：

Density functional calculations; Electrical transport; Nano-wires; Jellium models; Aluminum; Bias voltage; Potential drop;

D O I：

10.1380/ejssnt.2006.570

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

We have carried out ab initio calculations on the electrical properties of Al chains with a substitutional Na impurity, focusing on the potential drop due to the applied bias voltage. Besides the expected electric current reduction by the introduction of Na impurity, we have found that the effective potential almost drops at the Na atom position wherever Na atom is located. This behavior is maintained when the applied bias voltage is increased. These results can be understood from the strength of interactions between atoms and between atom and electrode.

引用

页码：570 / 573

页数：4

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