کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1672526 1008934 2009 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structural and electronic properties of Pt monolayer adsorption on PbTiO3(100) surface
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد فناوری نانو (نانو تکنولوژی)
پیش نمایش صفحه اول مقاله
Structural and electronic properties of Pt monolayer adsorption on PbTiO3(100) surface
چکیده انگلیسی

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.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Thin Solid Films - Volume 517, Issue 24, 30 October 2009, Pages 6817–6823
نویسندگان
, , ,