Realization of either physisorption or chemisorption of 2H-tetraphenylporphyrin on the Cu(111) from density functional theory.

The adsorption of organic molecules to surfaces is a central issue to achieve fully-functional molecular devices, for which porphyrins are well-studied due to their chemical stability and functional diversity. Herein, we investigate both the physical and the chemical adsorption of the free-base tetraphenylporphyrin 2H-TPP on the Cu(111) surface within the framework of density functional theory and find that the most stable physisorbed configuration is more weakly bound by -0.31 eV than the chemisorbed configuration.