▎ 摘　　要

We studied the noncovalent interactions of yttrium bisphthalocyanine YPc2 with graphene sheet models with and without topological defects. The density functional theory results obtained for the cluster models containing Stone-Wales defect (SW), isolated pentagon (5) and pyracylene unit (5665) were compared to those for defect-free graphene sheet (G). The optimized geometry for adsorption complexes, bonding strength and some elec-tronic parameters were analyzed. In all cases YPc2 molecule suffers considerable distortion, whose direction and degree depend on a particular model and site of adsorption ('exo' and 'endo', in the case of conical 5 and 5665 models); also, it is more pronounced for Pc ligand directly contacting graphene surface. In the case of 5_exo and 5665_exo complexes, the bending follows the direction of already existing curvature of Pc ligand, whereas for 5_endo and 5665_endo its direction changed. For G and SW models, the changes in curvature result in almost flat geometry of contacting Pc. The interactions are strong for all the noncovalent complexes analyzed, increasing in the following order: 5665_endo < 5665_exo < 5_exo < 5_endo < G < SW. The plots of HOMO, LUMO and spin density are analyzed, as well as the changes in HOMO-LUMO gap energy.