کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5425770 1395865 2006 12 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
The local adsorption geometry and electronic structure of alanine on Cu{1 1 0}
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
The local adsorption geometry and electronic structure of alanine on Cu{1 1 0}
چکیده انگلیسی

The adsorption of alanine on Cu{1 1 0} was studied by a combination of near edge X-ray absorption fine structure (NEXAFS) spectroscopy, X-ray photoelectron spectroscopy (XPS) and density functional theory (DFT). Large chemical shifts in the C 1s, N 1s, and O 1s XP spectra were found between the alanine multilayer and the chemisorbed 2-253 and pseudo-(3 × 2) alaninate layers. From C, N, and O K-shell NEXAFS spectra the tilt angles of the carboxylate group (≈26° in plane with respect to [11¯0] and ≈45° out of plane) and the C-N bond angle with respect to [11¯0] could be determined for the pseudo-(3 × 2) overlayer. Using this information three adsorption geometries could be eliminated from five p(3 × 2) structures which lead to almost identical heats of adsorption in the DFT calculations between 1.40 and 1.47 eV/molecule. Due to the small energy difference between the remaining two structures it is not unlikely that these coexist on the surface at room temperature.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 600, Issue 9, 1 May 2006, Pages 1924-1935
نویسندگان
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