کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1672526 | 1008934 | 2009 | 7 صفحه PDF | دانلود رایگان |

The structural and electronic properties of Pt monolayer adsorption on both PbO and TiO2 terminations of PbTiO3(100) surface have been investigated by first-principles projector-augmented wave calculations with slab models. It is found that Pt monolayer prefers to bind on PbO site of PbO termination and on O site of TiO2 termination. The main impetus for the stability of these preferred binding sites is the close proximity of Pt atoms to O atoms. In addition, strong interaction between Pt atom and the first layer O atom is observed and the hybridization between Pt 5d orbital and the O 2p orbital is found. Moreover, the coordination number dominates the position of the DOS curve while the hybridization mainly influences the shape of the DOS and results in new peaks.
Journal: Thin Solid Films - Volume 517, Issue 24, 30 October 2009, Pages 6817–6823