Physisorption binding energies are usually underestimated because conventional density functionals do not include dispersion, which is necessary to capture the van der Waals interactions that lead to weak physisorption. The exchange-hole dipole moment (XDM) model is a non-empirical density-functional approach to model dispersion. Adsorption energies for several aromatic molecules and nucleobases on noble metal surfaces were calculated using B86bPBE-XDM. In this talk, we compare the calculated adsorption energies with experiment and present implications for future applications to modeling surface interactions.

Physisorption using the exchange hole dipole moment (XDM)

248th National Meeting (2014)

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