Jahn-Teller distortion in dangling-bond linear chains fabricated on a hydrogen-terminated Si(100)-2 x 1 surface
Jahn-Teller distortion in dangling-bond linear chains fabricated on a hydrogen-terminated Si(100)-2 x 1 surface
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DOI：
10.1103/physrevlett.82.4034
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发表时间：
1999-05-17
影响因子：
8.6
通讯作者：
Kitazawa, K
中科院分区：
文献类型：
--
作者：
Hitosugi, T;Heike, S;Kitazawa, K
利用扫描隧道显微镜和第一性原理计算分析了在氢封端的Si（100）-（2 x 1）表面上制备的悬挂键（DB）线性链中长度依赖的电荷再分布。第二层硅原子交替位移形成电荷重新分布的对，这是由人工赝分子中的Jahn-Teller畸变解释的。在短的偶数（DB）结构中，不成对的第二层硅原子存在，并表现为孤子伴随着结构的翻转运动。我们指出，奇偶问题、边缘效应和DB结构的有限长度对于理解结构中的驰豫是不可或缺的。
Length-dependent charge redistribution in dangling-bond (DB) linear chains fabricated on a hydrogen-terminated Si(100)-(2 x 1) surface is analyzed by using scanning tunneling microscopy and first-principles calculations. The second-layer Si atoms are displaced alternately to form pairs with charge redistribution, which is explained by the Jahn-Teller distortion in an artificial pseudomolecule. In a short even-numbered (DB) structure an unpaired second-layer Si atom exists and behaves as a soliton accompanied by the flip-flop motion of the structure. We point out that the odd-even problem, the edge effect, and the finite length of the DB structures are indispensable to understand the relaxation in the structures.