First-Principles Research of Interaction between 3d-Transition Metal Ions and a Graphene Divacancy on the Supercomputer Base

Abstract

Density functional theory method was used to study the interaction of 3d-transition metal ions with divacancy in graphene. Calculations demonstrate that in all cases, except for that of the structure with the Sc ion, the metal is located in the divacancy center, compensating for the four dangling chemical bonds of carbon atoms. Interaction energies are close to 1000 kJ/mol. The strongest interaction was found for the Ni ion. Analysis of the local density of states of nanoparticles shows that additional energy levels appear in the energy gap between the highest occupied and lowest unoccupied levels of the graphene cluster due to the presence of a transition metal ion. In the case of clusters with Co, Ti, and V ions, the highest occupied level of the cluster lies in the region of electronic states with non-zero local density on the ion.