DFT calculation for adatom adsorption on graphene sheet as a prototype of carbon nano tube functionalization

TL;DR

This study uses DFT calculations to explore how various atoms adsorb on graphene, serving as prototypes for functionalizing carbon nanotubes by identifying suitable atomic species based on binding and diffusion energies.

Contribution

It provides a computational analysis of adsorption energies and sites for multiple atomic species on graphene, aiding in the selection of atoms for CNT functionalization.

Findings

Mo and Ru bind strongly with high diffusion barriers

Some atoms exhibit large binding energies with small diffusion barriers

Results guide atomic species choice for nano-structure formation

Abstract

DFT calculation of various atomic species on graphene sheet is investigated as prototypes for formation of nano-structures on carbon nanotube (CNT) wall. We investigate computationally adsorption energies and adsorption sites on graphene sheet for a lot of atomic species including transition metals, noble metals, nitrogen and oxygen, using the DFT calculation as a prototype for CNT. The suitable atomic species can be chosen as each application from those results. The calculated results show us that Mo and Ru are bounded strongly on graphene sheet with large diffusion barrier energy. On the other hand, some atomic species has large binding energies with small diffusion barrier energies