Modeling of Monocarboxyphenyl Substituted Porphyrin Adsorption on Au(111)

The paper concerns computer simulation of 5-(4-carboxy-phenyl)-10,15,20-tris(3,5-di-t-butylphenyl) porphyrin adsorption on Au(111). Geometry of the molecule on the surface is investigated with molecular dynamics method. Geometrically optimized model of the adsorbed monolayer is used in further studies for calculating the value of intermolecular interaction with more accurate Density Functional Theory. It is found that geometrical changing of the molecules and discontinuity of their location on the surface influence the hydrogen bond, which decreases by 60% in relation to the value of the hydrogen bond between those molecules without Au(111) surface.