Fe-porphyrine complex atop of armchair graphene nanoribbon:
multiplicity, coordination and potential energy surface of migration
through ab initio PBC DFT framework
Abstract
The atomic structure, spin states of the interface based on
iron-porphyrin and armchair graphene nanoribbon (FeP/AGNR) and potential
energy surface of FeP atop of AGNR migration is investigated via DFT
theory. The multiplicity of Fe ion in iron porphyrin for all possible
types of coordination is determined as a triplet. It is estimated that
FeP would place atop AGNR at the position where two Fe-N bonds are
located above the C-C bond, another two are located above C atoms. The
barrier of migration of iron porphyrin complex atop of graphene armchair
nanoribbon is found to be smaller the temperature factor, making the
heterostructure to be in temperature equilibrium between different types
of coordination of the iron porphyrin atop of graphene nanoribbon