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arXiv 0904.0399cond-mat.mes-hallcond-mat.mtrl-sci
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重构Si(335)表面上的Pb链

Pb chains on reconstructed Si(335) surface

Mariusz Krawiec

摘要:

用密度泛函理论研究了Pb修饰Si(335)-Au表面的结构和电子性质。由此产生的结构模型的特征Pb原子键合到相邻的Si和Au表面原子,形成位于表面上方0.2 nm的单原子链。Pb链的存在导致台阶边缘处的Si原子强烈的重新键合。Pb原子占据阶地中部位置的事实与STM数据一致,也被模拟STM图像所证实。计算的能带结构清楚地显示了一维金属特征。计算出的电子能带与光电子能谱数据保持很好的一致性。

英文摘要:

The structural and electronic properties of Si(335)-Au surface decorated with Pb atoms are studied by means of density-functional theory. The resulting structural model features Pb atoms bonded to neighboring Si and Au surface atoms, forming monoatomic chain located 0.2 nm above the surface. The presence of Pb chain leads to a strong rebonding of Si atoms at the step edge. The fact that Pb atoms occupy positions in the middle of terrace is consistent with STM data, and also confirmed by simulated STM images. The calculated band structure clearly shows one-dimensional metallic character. The calculated electronic bands remain in very good agreement with photoemission data.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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