TY - JOUR
T1 - Influence of electron correlation on the electronic and magnetic structures of nitric-oxide-adsorbed manganese phthalocyanine
AU - Li, Z. Y.
AU - Jibran, M.
AU - Sun, Xia
AU - Pratt, Andrew
AU - Wang, B.
AU - Yamauchi, Y.
AU - Ding, Z. J.
PY - 2017/2/27
Y1 - 2017/2/27
N2 - 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 thecentral 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 betweenthe GGA approach and the alternative methods have also been found for the geometric structure, theordering 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.
AB - 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 thecentral 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 betweenthe GGA approach and the alternative methods have also been found for the geometric structure, theordering 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.
UR - http://www.sciencedirect.com/science/article/pii/S0009261417302002
U2 - 10.1016/j.cplett.2017.02.076
DO - 10.1016/j.cplett.2017.02.076
M3 - Article
SN - 0009-2614
VL - 675
SP - 15
EP - 19
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -