Adsorption of imidazole on Au(111) surface: Dispersion corrected density functional study
Source abstract
Abstract
We use density functional theory in the generalized gradient approximation to study the adsorption of imidazole on the Au(111) surface and account for dispersion effect using Grimme's empirical dispersion correction technique. Our results show that the adsorption energy of imidazole depends on the slab size and on the adsorption site. In agreement with other studies, we find the largest adsorption energy for imidazole on a top site of Au(111). However, we also note that the adsorption energy at other sites is substantial.
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Research context
OpenAlex topics: Copper-based nanomaterials and applications · Surface and Thin Film Phenomena · Advanced Chemical Physics Studies
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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