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.