Structure and stability of weakly chemisorbed ethene adsorbed on low-index Cu surfaces: performance of density functionals with van der Waals interactions.
作者： Felix Hanke , Matthew S Dyer , Jonas Björk , Mats Persson
DOI: 10.1088/0953-8984/24/42/424217
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摘要: We have investigated the performance of popular density functionals that include van der Waals interactions for experimentally well-characterized problem ethene (C(2)H(4)) adsorbed on low-index surfaces copper. This set does not only three functionals-vdwDF-PBE, vdwDF-revPBE and optB86b-vdwDF-and two dispersion-corrected functionals-Grimme TS-but also local semi-local such as LDA PBE. The adsorption system copper was chosen because it is a weakly chemisorbed which vdW are expected to give significant contribution energy. Overall increased substantially energies compared PBE functional but predicted same sites very similar C-C bonding distances except functionals. top site almost exclusively all (110), (100) (111) surfaces, in agreement with experiment (110) surface surface. On surface, singled out observed cross-hollow from calculated heights. Cu(100) molecule found form weak chemisorption bond. gave distance an height more typical physisorption, experiments.
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