Theoretical Semiempirical Study of the Biomolecules Interaction with Carbon Nanotubes

Modeling of the quantum interaction properties of glycine radicals on the sidewalls of the single-walled carbon nanotubes (CNTs) is investigated by MINDO/3 (Modified Intermediate Neglect of Differential Overlap version 3) calculations. It is found that the interaction potential of the N-centered glycine radical with the tubes results in stable complexes when it reacts with the nitrogen atom (N² centered) and metastable conformations with C² atoms. We have studied the effect of the diameter–length characteristics of the CNT on binding the amino acid. Our results suggest that the binding energy is lower as the CNT diameter increases, while as the CNT length increases, the binding energy initially increases and then slightly fluctuates.