Density functional theory calculation for magnetism of Fe-Phthalocyanine molecules on Au(111)

Abstract

We investigated the electronic and magnetic states of Fe-phthalocyanine (FePc) molecules adsorbed on Au(111) using density functional theory. Comparing two exchange correlation functionals with and without +U correction, we found that the electronic configuration and magnetic moment of FePc in the gas phase are well reproduced by local density approximation (LDA) + U method. For FePc on Au(111), the residual magnetic moments of the molecule calculated by LDA and LDA+U are different, which originates from the difference in charge transfer described by two methods. We also found that the magnetic moment for the bridge configuration is smaller than that for the ontop configuration reflecting the local symmetry. © 2012 The Surface Science Society of Japan.