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

Н В Хохряков ,Santiago Melchor

doi:10.14529/jsfi180314

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.

Highlights

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, M n, F e, Co, N i, Cu
The interaction of transition metal ions with a defective graphene is considered in the article
Understanding of interaction in complexes formed by the graphene and transition metal ions is of special interest for some practical applications

Summary

Introduction

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, M n, F e, Co, N i, Cu. The computing complexity of the classical algorithms of quantum chemistry based on calculation of nanoparticles electronic Hamiltonian eigenfunctions begins from O(N 3) for the simplest semi-empirical tight-binding model (where N is the quantity of atomic orbitals in a basis set). The interaction of transition metal ions with a defective graphene is considered in the article. Understanding of interaction in complexes formed by the graphene and transition metal ions is of special interest for some practical applications.

Results

Conclusion