Abstract
First-principles calculations for metal–phthalocyanines (MPc, M = Co, Fe, H2) adsorbed on Au(111) surfaces with LDA, PW91, and optB86b-vdW functionals are performed. The adsorption energies, adsorption distances, potential energy surfaces, electron transfer properties, and the migration barriers are calculated and compared with the reported experimental data. Our results show that, while PW91 functional is obviously not suitable for MPc/Au(111) systems due to its intrinsic short comings, LDA and optB86b-vdW functionals give more reliable results. The optB86b-vdW functional has overall the best performance among the three functionals, which indicates that the van der Waals interactions play key roles in such adsorption systems.
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