Dimerized, buckled, or ideal chains on the diamond (111)2x1 surface?

被引：19

作者：

Schmidt, WG ^{[1
]}

Scholze, A ^{[1
]}

Bechstedt, F ^{[1
]}

机构：

[1] UNIV JENA,INST FESTKORPERTHEORIE & THEORET OPT,D-07743 JENA,GERMANY

来源：

SURFACE SCIENCE | 1996年 / 351卷 / 1-3期

关键词：

density functional calculations; diamond; low index single crystal surfaces; molecular dynamics; surface relaxation and reconstruction;

D O I：

10.1016/0039-6028(95)01270-2

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：

We present fully converged ab initio density-functional calculations for the C(111)2 x 1 surface using soft carbon pseudopotentials and plane waves with a cutoff of 42 Ry. By means of a Car-Parrinello-like energy-minimization scheme pi-bonded Pandey chains are found to form the ground state of the system. The surface-structural properties are studied in detail. Depending on the numerical details the pi-bonded chains show a nearly vanishing dimerization and are unbuckled within the accuracy of our method. Consequences for the electronic structure are discussed.

引用

页码：183 / 188

页数：6

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