Adsorption of Dichlorobenzene on Au and Pt Stepped Surfaces Using van der Waals Density Functional Theory
作者： Rengin Peköz , Karen Johnston , Davide Donadio
DOI: 10.1021/JP306062S
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摘要: The adsorption of dichlorobenzene on flat (111) and stepped (332) Au Pt surfaces was studied using density functional theory with both a conventional generalized gradient approximation (GGA) fully nonlocal van der Waals (vdW-DF). equilibrium geometries energies were computed for several different configurations. two functionals yielded qualitatively results, the GGA predicting only weak binding compared to vdW-DF, demonstrating importance including dispersion. By analyzing electronic projected states, it found that interaction caused charge redistribution, especially surfaces. Moreover, step edge Au(332) dominated by dispersion, whereas Pt(332) chemical bonding.
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