Density functional calculation of silicon adatom adsorption on pure and defected graphene

Abstract

We investigate, at a density functional level, the interaction of a single silicon atom with defected and defect-free graphene. Three models of graphene are considered for adsorption, pristine, boron-doped graphene (BG) and Stone–Wales (SW) defected graphene. The relaxed geometry due to the DFT total energy calculation for all systems was investigated. The binding energy corresponding to the most stable configuration of silicon atom on B-doped and SW defected graphene is −2.80 and −2.85 eV respectively, as compared to −1.21 eV for the silicon atom on pure graphene system. The results reveal that the silicon atom bounds to the surface of SW defected graphene and BG more tightly in comparison with the defect-free graphene consequently making the adsorbed systems more stable.

Keywords:

• nanostructures
• computer modelling and simulation
• adsorption
• band-structure

PACS:

• 61.48.Gh
• 73.22.Pr
• 81.05.Ue

Acknowledgements

We express our gratitude to SIESTA team for providing code and Panjab University, India for computational support. Authors wish to acknowledge UGC (New Delhi) for the research grants of minor research project.