Electronic images of hydrogen-terminated diamond(111) surfaces

被引：5

作者：

Zheng, XM

机构：

[1] Dept. of Phys. and Theor. Chemistry, University of Sydney, Sydney

来源：

SURFACE SCIENCE | 1996年 / 364卷 / 02期

关键词：

chemisorption; density functional calculations; diamond; hydrogen; molecular dynamics; single crystal surfaces; surface electronic phenomena;

D O I：

10.1016/0039-6028(96)00375-5

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：

Electronic images of hydrogen-terminated C(111) surfaces have been produced by combining a first principles electronic structural calculation with an application visualization system. These images may be compared directly with those obtained from STM experiments, both in constant current and constant height modes. A trihydride phase is found to be the smoothest on the C(111) surface whilst a dihydride surface is seen to be the roughest among the structural models studied in this paper. A 2 x 1 zigzag single chain is shown for a tilted monohydride structure whilst a 1 x 1 hydrogen protruded structure is illustrated for the normally terminated monohydride surface.

引用

页码：141 / 150

页数：10

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