First-principles study of identical Nb4 clusters on the Si(001) surface

被引：1

作者：

Kuang, Anlong ^{[1
,2
]}

Yuan, Hongkuan ^{[1
,2
]}

Chen, Hong ^{[1
]}

机构：

[1] Southwest Univ, Sch Phys Sci & Technol, Chongqing 400715, Peoples R China

[2] Suzhou Univ, Sch Phys Sci & Technol, Suzhou 215006, Peoples R China

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2009年 / 910卷 / 1-3期

关键词：

Adsorption; First-principles; Electron charge densities; Work function; DENSITY-FUNCTIONAL THEORY; SMALL COPPER CLUSTERS; MINIMUM ENERGY PATHS; ELASTIC BAND METHOD; ELECTRONIC-PROPERTIES; SI(100) SURFACE; SADDLE-POINTS; ADSORPTION; POLARIZABILITIES;

D O I：

10.1016/j.theochem.2009.06.022

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 first-principles calculations have been performed on the adsorption of tetrahedron- and rhombus-Nb-4 clusters on the Si(0 0 1)-(4 x 2). The results show that both Nb-4 configurations can be stably adsorbed on the Si(0 0 1) surface, and the adsorption of bidimensional Nb-4 clusters is more stable than those of tetrahedron-Nb-4. The energy barriers are very high which indicates that it is difficult for the Nb-4 clusters to diffuse. The work functions of the most stable adsorption sites decrease compared with that of the clean Si(0 0 1) surface, which demonstrates that the electronic charges transfer from the Nb-4 clusters to the Si(0 0 1) surface. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：69 / 73

页数：5

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