کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5423471 | 1395791 | 2009 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Assessment methods for embedding schemes - Ceria as an example
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The purpose of this paper is to present tests that are suitable to perform as an assessment of the quality of embedded-cluster models for ionic surfaces. Bulk and surface clusters of CeO2 were constructed and the embedding quality was evaluated as a function of cluster size and stoichiometry. Out of the properties evaluated, it is found that the difference electron density (between the embedded cluster model and an equivalent periodic slab model), as well as the electrostatic potential above the surface are very sensitive to the embedding quality and can successfully be used as selection tools in the quality assessment. This was confirmed by subsequent CO2 physisorption calculations for a number of embedded CeO2(1Â 1Â 1) clusters.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 603, Issue 23, 1 December 2009, Pages 3329-3338
Journal: Surface Science - Volume 603, Issue 23, 1 December 2009, Pages 3329-3338
نویسندگان
Carsten Müller, Kersti Hermansson,