کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5367608 | 1388369 | 2006 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Benzene and NO on a Ru(0 0 1) surface: Electronic structure and bonding
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
We have theoretically studied the co-adsorption of benzene and NO on a Ru surface. The calculations were performed using the atom superposition and electron delocalisation-tight-binding (ASED-TB) method. We have modelled the Ru(0Â 0Â 1)-p(3Â ÃÂ 3)-4C6D6Â +Â 2NO co-adsorbed layer from experimental data.We have confirmed that the more stable sites are hcp on the Ru for both benzene and NO co-adsorbates.The NO states are more stabilized in the co-adsorbed system. There is more bonding between RuN than RuC. We have described an important interaction of on H (from benzene) and the O (from a close NO). That results explain previous experimental reports and confirm suggested direct interaction.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 252, Issue 6, 15 January 2006, Pages 2108-2114
Journal: Applied Surface Science - Volume 252, Issue 6, 15 January 2006, Pages 2108-2114
نویسندگان
Paula V. Jasen, Estela A. Gonzalez, Alfredo Juan, Graciela Brizuela,