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arXiv 0706.2591cond-mat.mes-hall
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Ge(001)表面自组装Pt纳米线的弛豫效应

Self-assembled Pt nanowires on Ge(001): Relaxation effects

Udo Schwingenschloegl, Cosima Schuster

摘要:

Pt在Ge(001)表面上的吸收导致稳定的自组织Pt纳米线,延伸超过几百纳米。基于密度泛函理论和广义梯度近似的能带结构计算,研究了Ge-Pt表面的结构弛豫。所获得的表面重构图案与扫描隧道显微镜的结果吻合得很好。特别地,强Pt-Pt二聚化是纳米线的特征。由于Ge-Pt相互作用,表面电子结构受到显著扰动,这导致Ge态向费米能的显著移动。因此,最上面的Ge层经受金属-绝缘体转变。

英文摘要:

Absorption of Pt on the Ge(001) surface results in stable self-organized Pt nanowires, extending over some hundred nanometers. Based on band structure calculations within density functional theory and the generalized gradient approximation, the structural relaxation of the Ge--Pt surface is investigated. The surface reconstruction pattern obtained agrees well with findings from scanning tunneling microscopy. In particular, strong Pt--Pt dimerization is characteristical for the nanowires. The surface electronic structure is significantly perturbed due to Ge--Pt interaction, which induces remarkable shifts of Ge states towards the Fermi energy. As a consequence, the topmost Ge layers are subject to a metal-insulator transition.

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