کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9594828 | 1507982 | 2005 | 12 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Computational study of charge accumulation at SnO2(1Â 1Â 0) surface
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Computational study of charge accumulation at SnO2(1Â 1Â 0) surface Computational study of charge accumulation at SnO2(1Â 1Â 0) surface](/preview/png/9594828.png)
چکیده انگلیسی
Features of SnO2(1Â 1Â 0) surfaces with a surplus electron are considered computationally by applying density functional method. The additional charge is found to influence on surface energetics and surface relaxations considerably with respect to the corresponding surfaces without additional charge. This effect is pronounced in the cases of oxidized surfaces, where different oxygen adsorbates (O, O2 and O3) tend to capture the charge. On stoichiometric surface, these oxygen species are adsorbed on-top of the five-fold coordinated surface tin atoms and are attributed to adsorbed Oâ, O2- and O3- species associated with spin polarization. Based on evaluated total energy differences formation of these species are compared. In cases of stoichiometric and slightly oxygen deficient surfaces without adsorbates, charge accumulation is qualitatively similar to the case of bulk SnO2 with a considerable amount of the surplus charge enriched around Sn atoms. A pronounced charge accumulation is observed around under-coordinated surface tin atoms of stoichiometric and oxygen deficient (1Â 1Â 0) surfaces.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 577, Issues 2â3, 1 March 2005, Pages 127-138
Journal: Surface Science - Volume 577, Issues 2â3, 1 March 2005, Pages 127-138
نویسندگان
Matti A. Mäki-Jaskari, Tapio T. Rantala, V.V. Golovanov,