Density functional study of glycine adsorption on single-walled BN nanotubes

Density functional theory calculations have been used to investigate the adsorption of glycine molecule on the zigzag and armchair single-walled boron-nitrogen nanotubes. The functional groups of glycine were used to interact with the surface of (5,0) and (5,5) nanotubes through nitrogen, the more electronegative atom of the nanotube. The structural parameters, binding energy, strain energy, charge-density transfer and the band gap were used to understand the binding properties of the complexes. The adsorption of glycine through the O-H group is found to be the most stable for both the (5,0) and (5,5) structures. Furthermore, density of states (DOS), band structures, the highest occupied orbitals (HOMO) and the lowest unoccupied molecular orbitals (LUMO) were also exhibited to illustrate the adsorption mechanism.

Automated summary

Density functional theory calculations were used to investigate the adsorption of glycine on boron-nitrogen nanotubes, revealing that adsorption through the O-H group is the most stable. Structural parameters, binding energy, charge-density transfer, and other factors were combined to analyze the results.