Stępniak-Dybala Agnieszka, Krawiec Mariusz
Institute of Physics, M. Curie-Skłodowska University, Pl. M. Curie-Skłodowskiej 1, 20-031 Lublin, Poland.
Beilstein J Nanotechnol. 2017 Sep 5;8:1836-1843. doi: 10.3762/bjnano.8.185. eCollection 2017.
A structural model of the recently observed silicene-like nanoribbons on a Pb-induced √3 × √3 reconstructed Si(111) surface is proposed. The model, which is based on first principles density functional theory calculations, features a deformed honeycomb structure directly bonded to the Si(111) surface underneath. Pb atoms stabilize the nanoribbons, as they passivate the uncovered substrate, thus lower the surface energy, and suppress the nanoribbon-substrate interaction. The proposed structural model reproduces well all the experimental findings.
提出了一种在铅诱导的√3×√3重构Si(111)表面上最近观察到的类硅烯纳米带的结构模型。该模型基于第一性原理密度泛函理论计算,其特征是具有直接与下方Si(111)表面键合的变形蜂窝结构。铅原子使纳米带稳定,因为它们钝化了未覆盖的衬底,从而降低了表面能,并抑制了纳米带与衬底的相互作用。所提出的结构模型很好地再现了所有实验结果。