Structure of monatomic steps on the Si(001) surface.
Structure of monatomic steps on the Si(001) surface.
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Si(001) 表面上的单原子台阶结构。
DOI：
10.1103/physrevlett.72.3694
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发表时间：
1994
影响因子：
8.6
通讯作者：
Bernholc
中科院分区：
文献类型：
--
作者：
Boguslawski;Zhang;Bernholc
用从头算分子动力学方法研究了台阶Si（001）表面的原子和电子结构。我们所考虑的所有构型对于表面二聚体的屈曲都是不稳定的。基态重构依赖于台阶的类型，并且在某些情况下不同于平坦表面的基态重构。所观察到的填充状态和空状态的扫描隧道显微镜图像之间的差异是由于波函数形状的差异，而不是尖端诱导重建。
The atomic and electronic structure of the stepped Si (001) surface is investigated by ab initio molecular dynamics. All configurations considered by us are unstable with respect to the buckling of the surface dimers. The ground state reconstruction depends on the type of the step and, in some cases, is different from that of the flat surface. The observed differences between the filled-state and the empty-state scanning tunneling microscopy images are due to differences in wave function shapes rather than tip-induced reconstruction.