2008 NSTI Nanotechnology Conference and Trade Show - Nanotech 2008 - 11th Annual

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Theoretical study on the functionalization of BN-doped Carbon Nanotubes with N-nucleophiles

N. Krainara, S. Nokbin, P. Khongpracha, P. Pantu, S. Namuangruk, J. Limtrakul
Kasetsart University, TH

carbon nanotube, SWCNT, functionalization, nanoelectronics

The functionalization of BN-doped single-walled carbon nanotubes (SWCNTs) has been carried out by means of the density functional theory (DFT). Eight N-necleophilic groups, i.e., ammonia, arginine, chitosan, guanidine, imidazole, m-nitroaniline, nitroaniline and pyridine, were utilized as probe molecules. Binding energies and electronic properties, i.e., energy gaps, charge redistribution and electronic densities of states (DOS), were reported. The binding energies for such N-necleophilic systems lie between -1.45 to -23.11 kcal/mol. From these eight, guanidine and m-nitroaniline complexes were found to be the most and the least stable systems, respectively, as results of electron donating contribution in the former case and electron withdrawing in the latter. The relation of binding energy as a linearity function of pKa is proposed. We found that m-nitroaniline and pyridine functionalization of BN-doped SWCNTs show a remarkable change in their corresponding energy gaps as compared to the isolated BN-doped SWCNTs which is due mainly to the NO2 group of m-nitroaniline acting as an electron donating entity and aromaticity of the pyridine ring, while others show rather small changes in electronic properties. Additionally, the functionalization dominates at the low binding energy systems.

Nanotech 2008 Conference Program Abstract