کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5362384 | 1388284 | 2008 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
c-C5H5 on a Ni(1Â 1Â 1) surface: Theoretical study of the adsorption, 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
In the present work the ASED-MO method is applied to study the adsorption of cyclopentadienyl anion on a Ni(1 1 1) surface. The adsorption with the centre of the aromatic ring placed above the hollow position has been identified to be energetically the most favourable. The aromatic ring remains almost flat, the H atoms are tilted 17° away from the metal surface. We modelled the metal surface by a two-dimensional slab of finite thickness, with an overlayer of c-C5H5â, one c-C5H5â per nine surface Ni atoms. The c-C5H5â molecule is attached to the surface with its five C atoms bonding mainly with three Ni atoms. The NiNi bond in the underlying surface and the CC bonds of c-C5H5â are weakened upon adsorption. We found that the band of Ni 5dz2 orbitals plays an important role in the bonding between c-C5H5â and the surface, as do the Ni 6s and 6pz bands.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 254, Issue 18, 15 July 2008, Pages 5831-5836
Journal: Applied Surface Science - Volume 254, Issue 18, 15 July 2008, Pages 5831-5836
نویسندگان
E. Germán, S. Simonetti, E. Pronsato, A. Juan, G. Brizuela,