New structural model for Na6Si3 surface magic cluster on the Si(111)-7 x 7 surface

被引：10

作者：

Chou, Jyh-Pin ^{[1
]}

Hsing, Cheng-Rong ^{[1
]}

Chen, Jen-Chang ^{[1
]}

Lee, Jing-Yee ^{[3
]}

Wei, Ching-Ming ^{[1
,2
]}

机构：

[1] Acad Sinica, Inst Atom & Mol Sci, Taipei 10617, Taiwan

[2] Acad Sinica, Inst Phys, Taipei 11529, Taiwan

[3] Wenzao Ursuline Coll Languages, Gen Educ Ctr, Kaohsiung 80793, Taiwan

来源：

SURFACE SCIENCE | 2013年 / 616卷

关键词：

DFT; Sodium cluster; Surface magic cluster; Si(111)-7 x 7; ALKALI-METALS; ADSORPTION; ARRAYS; DYNAMICS; ATOMS;

D O I：

10.1016/j.susc.2013.06.004

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The adsorption of Na atoms on the Si(111)-7 x 7 surface is studied using first-principles calculations. Compared to the Triangle-Trimer model reported previously, we propose a more stable and robust Na6Si3 Hexagon-Trimer model which has six Na atoms with hexagon shape and three Si edge adatoms moving inward to form a trimer. The total energy of Hexagon-Trimer model is 0.252 eV lower than that of Triangle-Trimer model and 0.552 eV lower than that of Hexagon model. The simulated STM images of Hexagon-Trimer model are in good agreement with experimental STM observations. The most probable formation process of Hexagon-Trimer model is analyzed. The reaction is catalyzed by a Na atom and the energy barrier is reduced from 0.89 to 0.44 eV. These results have provided a complete picture for the formation mechanism of Na6Si3 surface magic clusters on the Si(111)-7 x 7 surface. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：137 / 142

页数：6

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