Fe-porphyrine complex atop of armchair graphene nanoribbon: multiplicity, coordination and potential energy surface of migration through ab initio PBC DFT framework
Heterostructure based on Fe-porphyrine molecule and graphene armchair nanoribbon stacked pairwise was investigated. It possess special properties in migration and rotation processes: low degeneracy of different spin-states of Fe center and small value of the η2- η6 transition that define of great interest for technological applications.