Probing the Si(001) surface with a Si tip:: An ab initio study
Probing the Si(001) surface with a Si tip:: An ab initio study
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DOI：
10.1103/physrevb.73.245420
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发表时间：
2006-06-01
影响因子：
3.7
通讯作者：
Hobbs, Chris
中科院分区：
文献类型：
--
作者：
Kantorovich, Lev;Hobbs, Chris
使用从头算密度泛函理论，针对弱和强尖端-表面相互作用以及各种温度的情况，模拟 Si(001) 表面的 p(2x1) 和 c(4x2) 重建的形貌非接触原子力显微镜 (NC-AFM) 图像。在模拟中，表面通过尖锐的硅尖端成像，其顶端有一个悬空键。在非常接近表面时，当尖端靠近其下部原子时，会翻转表面二聚体。经计算，单个翻转表面二聚体恢复其初始构型的能垒类似于 0.1 eV，这意味着表面应该能够在悬臂的一个振荡周期内除极低温度之外的任何情况下“自我修复”。因此，在足够小的温度下，T
Topographic noncontact atomic force microscopy (NC-AFM) images of the p(2x1) and c(4x2) reconstructions of the Si(001) surface are simulated for the cases of weak and strong tip-surface interactions and various temperatures using ab initio density functional theory. In the simulations the surface is imaged by a sharp silicon tip with a single dangling bond at its apex. At a very close approach to the surface, the tip flips a surface dimer when positioned close to its lower atom. The energy barriers for an individual flipped surface dimer to regain its initial configuration are calculated to be similar to 0.1 eV, implying that the surface should be able to "heal" itself at all but extremely low temperatures during one oscillation cycle of the cantilever. Thus, at small enough temperatures, T