Chemical Physics Letters, Vol.675, 15-19, 2017
Influence of electron correlation on the electronic and magnetic structures of nitric-oxide-adsorbed manganese phthalocyanine
We investigate the influence of electron correlation on NO-adsorbed manganese phthalocyanine (MnPc). A generalized gradient approximation (GGA) calculation determines that the magnetic moment of the central Mn atom is quenched by the adsorption of NO. In contrast, the GGA+U method (U > 1.0 eV) and three hybrid functionals predict a high spin polarization of the Mn atom. Further inconsistencies between the GGA approach and the alternative methods have also been found for the geometric structure, the ordering of orbitals and orbital occupation. This study suggests that besides the band gap, electron correlation has a strong effect on geometric, electronic and magnetic properties. Crown Copyright (C) 2017 Published by Elsevier B.V. All rights reserved.