Novel stabilization mechanism on polar surfaces: ZnO(0001)-Zn

被引：473

作者：

Dulub, O ^{[1
]}

Diebold, U

Kresse, G

机构：

[1] Tulane Univ, Dept Phys, New Orleans, LA 70118 USA

[2] Univ Vienna, Inst Mat Phys, A-1090 Vienna, Austria

[3] Univ Vienna, Ctr Computat Mat Sci, A-1090 Vienna, Austria

来源：

PHYSICAL REVIEW LETTERS | 2003年 / 90卷 / 01期

关键词：

D O I：

10.1103/PhysRevLett.90.016102

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The (1x1) terminated (0001)-Zn surface of wurtzite ZnO was investigated with scanning tunneling microscopy. The surface is characterized by the presence of nanosized islands with a size-dependent shape and triangular holes with single-height, O-terminated step edges. It is proposed that the resulting overall decrease of the surface Zn concentration stabilizes this polar surface. Ab initio calculations of test geometries predict triangularly shaped reconstructions over a wide range of oxygen and hydrogen chemical potentials. The formation of these reconstructions appears to be electrostatically driven.

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页码：4 / 016102

页数：4

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