Pt_6/BaO(100)界面性质的第一性原理研究

First-Principles Studies on the Properties of Pt_6/BaO(100) Interface

利用基于密度泛函理论的第一性原理方法研究了Pt6/BaO(100)界面的性质.对界面几何结构和电子结构的分析表明,铂原子与表面氧原子之间有很强的共价相互作用,这种相互作用使Pt6/BaO(100)界面非常稳定,与实验结果的分析相一致.

The properties of the Pt6/BaO（100） interface are studied using the ab initio first-principles methods based on density functional theory. The investigations of the geometrical and electronic structures indicate that Pt atoms bind strongly to the surface O atoms through the covalent bonds, which make the interface very stable. These results are in good agreement with the experimental analyses.