In our density functional theory study combined with the experimental study by the group at IBM Zurich headed by G. Meyer, we have identified a metal-molecule complex that can be used as a molecular switch [1,2]. Using a scanning tunneling microscope, a covalent bond was formed reversibly between a gold atom and a perylene-3,4,9,10-tetracarboxylic dianhydride molecule supported by a thin insulating film.