Interactions at the Surface-Adsorbate Interface: An Outlook Through Computational Work
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The interaction between surfaces and adsorbates are discussed from the results of a multitude of different projects. Single molecule adsorption, molecular cluster formation, and hydrogen bonded molecular networks were studied and the results hold promise towards a variety of electronic applications, even in the absence of detailed experimental data. Density functional theory, with implementations that account for dispersion forces, was used to investigate the electronic structure of iron porphyrin, monosubstituted benzene derivatives, benzimidazole, 1,2-dihydro-1,2-azaborine, chevron-type graphene nanoribbons, and cocrystallization of croconic acid and a p-benzoquinonemonoimine zwitterion derivative on metallic surfaces.