The adsorption energy of glycine to single-walled carbon nanotubes was investigated computationally. Calculations were performed with Gaussian09 using density functional theory at the B3LYP//6-31G(d,p) level. Models of length 3.7 �- 18.5 � were designed for (3,3), (4,4), and (5,5) armchair nanotubes. The adsorption of both N-centered and C-centered glycine radicals to the models was studied. Full optimizations were performed on the clean and glycine adsorbed models and adsorption energies were calculated. Calculated adsorption energies ranged from -46.0 kcal/mol to -2.7 kcal/mol. Trends in adsorption energy with regards to the size and geometry of the tube models were observed. As expected, the adsorption was more favorable on smaller radii tube models. Comparisons between the N-centered and C-centered adsorptions and armchair versus zigzag tubes were also made. Finally, partial optimizations were performed to elucidate the contributions of the bonding energy and tube relaxation energy to the overall adsorption process.

Computational study of the adsorption of glycine to the surface of single-walled carbon nanotubes

244th National Meeting (2012)

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