Resumo

AL-ANBER, M. Theoretical Investigation of Carbon Nanotubes as Nano Test-tube. Rev Cub Quim [online]. 2016, vol.28, n.3, pp. 793-804. ISSN 2224-5421.

The quantum calculations (MINDO/3) performed on the structural properties of the CNTs upon adsorption of several glycine and butyric acid radicals. The N-centered glycine and the butyric acid (C1-centered) radicals have most stable complexes with CNT.The diameter and length of the CNT on the anti-binding energies between these two biomolecules with the CNTs show a decrease as the CNT diameter increases while the binding energies increase with CNT length increase. The N-centered glycine radicals prefer to bond at the end of the CNTs while the fatty acid molecules prefer that at the middle of the inside surface of the CNT.

Palavras-chave : nanotubes; semi-empirical methods; interaction; biomolecules.

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