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

Nikolai V. Khokhriakov; Santiago Melchor

doi:10.14529/jsfi180314

Authors

Nikolai V. Khokhriakov Izhevsk State Agricultural Academy
Santiago Melchor Universidad de Granada

DOI:

https://doi.org/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.

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