Double stripe reconstruction of the Pt(111) surface

Bulletin of materials science

Shobhana Narasimhan¹  Raghani Pushpa¹ 

[1] Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur PO, Bangalore 560 064, India$$Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur PO, Bangalore 560 064, IndiaTheoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur PO, Bangalore 560 064, India$$

关键词: Surface reconstruction;    platinum;    density functional calculations;    Frenkelâ€�?�Kontorova model.;   

DOI  :  

学科分类：材料工程

来源: Indian Academy of Sciences

【 摘 要 】

We have studied the reconstruction of the Pt(111) surface theoretically, using a 2D generalization of the Frenkel�?�Kontorova model. The parameters in the model are obtained by performing ab initio density functional theory calculations. The Pt(111) surface does not reconstruct under normal conditions but experiments have shown that there are two ways to induce the reconstruction: by increasing the temperature, or by depositing adatoms on the surface. The basic motif of this reconstruction is a `double stripe’ with an increased surface density and alternating hcp and fcc domains, arranged to form a honeycomb pattern with a very large repeat distance of 100�??300 �?. In this paper, we have studied the `double stripe’ reconstruction of the Pt(111) surface. In agreement with experiment, we find that it is favourable for the surface to reconstruct in the presence of adatoms, but not otherwise.

【 授权许可】

Unknown