Adsorption of the astatine species on a gold surface: A relativistic density functional theory study
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چکیده
منابع مشابه
Exploration of the adsorption of caffeine molecule on the TiO2 nanostructures: A density functional theory study
The first principles were calculated to study the adsorption behaviors of caffeine molecules on the pristineand N-doped TiO2 anatase nanoparticles. Both oxygen and nitrogen in the caffeine molecule can reactstrongly with TiO2 nanoparticle. Thus, the binding sites were located on the oxygen or nitrogen atom ofthe caffeine, while the binding site of the TiO2 nanoparticle occurs ...
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ژورنال
عنوان ژورنال: Chemical Physics Letters
سال: 2018
ISSN: 0009-2614
DOI: 10.1016/j.cplett.2017.11.008