Electronic Structure of Mononuclear Cu-based Molecule from Density-Functional Theory with Self-Interaction Correction

Anri Karanovich, Yoh Yamamoto, Koblar Alan Jackson +1

We investigate the electronic structure of a planar mononuclear Cu-based molecule [Cu(C${}_6$H${}_4$S${}_2$)${}_2$]${}^z$ in two oxidation states ($z$$=$$-2$, $-$1) using density-functional…