Novel stabilization mechanism on polar surfaces: ZnO(0001)-Zn
Novel stabilization mechanism on polar surfaces: ZnO(0001)-Zn
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DOI：
10.1103/physrevlett.90.016102
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发表时间：
2003-01-10
影响因子：
8.6
通讯作者：
Kresse, G
中科院分区：
文献类型：
--
作者：
Dulub, O;Diebold, U;Kresse, G
用扫描隧道显微镜研究了纤锌矿ZnO的（1x1）端(0001)-Zn表面。表面的特点是存在具有大小依赖形状的纳米级岛屿和具有单高度，o端台阶边缘的三角形孔。结果表明，表面锌浓度的整体下降稳定了该极表面。从头计算的测试几何形状预测三角形重建在大范围内的氧和氢的化学势。这些重建的形成似乎是由静电驱动的。
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.