Characterization of carbon-carbon bonds on the SiC(001)c(2x2) surface

被引：60

作者：

Kackell, P ^{[1
]}

Furthmuller, J ^{[1
]}

Bechstedt, F ^{[1
]}

Kresse, G ^{[1
]}

Hafner, J ^{[1
]}

机构：

[1] VIENNA TECH UNIV,INST THEORET PHYS,A-1040 VIENNA,AUSTRIA

来源：

PHYSICAL REVIEW B | 1996年 / 54卷 / 15期

关键词：

D O I：

10.1103/PhysRevB.54.10304

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The c(2x2) reconstruction of the C-terminated SC-SiC(001) surface has been characterized using first-principles density-functional calculations for a series of possible geometries. The bonding of the carbon atoms is found to be the key for understanding the surface reconstruction. The triple-bond bridging configuration is favored over the double-bond dimer reconstruction typical for group-IV (001) surfaces far reasons of energetic stability and the electronic structure. However, a partial dangling-bond saturation due to hydrogen cannot be excluded. Our results for the atomic and electronic structure agree reasonably with the experimental information available.

引用

页码：10304 / 10307

页数：4

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