Study of the electronic structure of complexes of copper phthalocyanine CuPc with a lithium atom

The electronic structure of the copper phthalocyanine CuPc molecule and its energy-stable complexes with a lithium atom are studied within the density functional theory formalism. The effect of the Hubbard correction on the energy splitting of the Cu $3d$ shell in the CuPc complex is analyzed. It is shown that the absence of the Abrikosov-Suhl resonance in the copper phthalocyanine complex with added lithium is due to the filling of its highest molecular orbital. The tunneling current through these organometallic complexes is calculated and the results are in agreement with experimental scanning tunneling microscopy images.