کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5423776 1395801 2009 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Density functional study of the adsorption of aspirin on the hydroxylated (0 0 1) α-quartz surface
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Density functional study of the adsorption of aspirin on the hydroxylated (0 0 1) α-quartz surface
چکیده انگلیسی
In this study the adsorption geometry of aspirin molecule on a hydroxylated (0 0 1) α-quartz surface has been investigated using DFT calculations. The optimized adsorption geometry indicates that both, adsorbed molecule and substrate are strongly deformed. Strong hydrogen bonding between aspirin and surface hydroxyls, leads to the breaking of the original hydroxyl-hydroxyl hydrogen bonds (Hydrogenbridges) on the surface. In this case new hydrogen bonds on the hydroxylated (0 0 1) α-quartz surface appear which significantly differ from those at the clean surface. The 1.11 eV adsorption energy reveals that the interaction of aspirin with α-quartz is an exothermic chemical interaction.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 603, Issue 16, 15 August 2009, Pages 2502-2506
نویسندگان
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