Quantum Chemistry Research of Interaction between 3D-Transition Metal Ions and a Defective Graphene on the Supercomputer Base

Abstract

Quantum chemistry research is presented in the article, and it concerns the interaction within the complexes formed by the defective graphene clusters and ions of 3d-transition metals V,Cr,Mn, Fe,Co,Ni,Cu. The charges of all regarded ions were +1. All calculations were made at UDFT B3LYP/6-31G level of theory with the BSSE error taken into account. The strongest interaction with the defective clusters is observed in the case of Co+ ion. At the same time, this ion has demonstrated rather weak interaction with the defect-free graphene. Thus, the presence of Co+ in the reaction media increases probability of defect formation with the further forming of short nanotubes and curved carbon clusters with complex topology of their own.