科研之友
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摘要
We discuss the adsorption of xenon and of PTCDA on the silver (111) surface within a first-principles approach, focusing on the adsorbate-substrate interaction energy as a function of distance. We combine exact exchange with correlation energy from the adiabatic-connection fluctuation-dissipation theorem. At a large distance Z from the surface, the correlation causes a van der Waals attraction [similar to-C(3)/(Z-Z(0))(3)]. At a closer distance, the attraction deviates from its asymptotic form and, combined with the repulsive exact-exchange energy, yields an equilibrium in close agreement with experiment.
- 出版日期2008-12-31
