Siberian Federal University

Molecular and electronic structure of graphene cluster models curved by the presence of five- and seven-fold carbon rings was carried out by quantum-chemical method of density functional theory B3LYP/6-31G(p,d). It was shown that scandium and titanium atoms interact more preferable with these rings than with six-fold ones. At the same time metal atoms act as electron donors, and carbon clusters act as acceptors. Much stronger binding of scandium and titanium by the five- and seven-fold rings can be explained by a fact that their carbon atoms contribute more considerably to the generation of lowest unoccupied molecular orbitals of clusters, accepting electron from metal atoms at the interaction, than atoms of six-fold rings conjugated with other two mentioned types of rings.