Controlling Metalation Reaction of Phthalocyanine with Cobalt at Single-Molecule Level on Au(111) Surface

摘要

cqvip:Metalation reac-tion of metal-free phthalocyanine molecule with Co atom adsorbed on Au(111)surface has been studied in situ at single atom/molecule scale by low-temperature scanning tunneling microscopy(STM)experiment combined with simulations based on density function theory calculations.Through manipulations using STM tip,we showed a controlled manner to have a single metal-free phthalocyanine molecule react with a Co atom to form Co phthalocyanine molecule.In this reaction process,an intermediate state originating from π-d interaction between the metal-free phthalocyanine molecule and Co atom has been identi ed.Moreover,we also revealed that the redox reaction represented as bond breaking and bond forming relative to the Co and pyrrolic N atoms,not pyrrolic H atoms,is a key process for dehydrogenation and metalation reaction.Our DFT calculations provided theoretical supporting for the above conclusions,and further understanding of the related mechanisms.