Endo[metallo] SWNT‐amino acid interactions: A theoretical study |
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| Authors: | Abraham F. Jalbout |
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| Affiliation: | Departamento de Quimica, Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México, México D.F. DIF‐US, Universidad de Sonora, Hermosillo, Sonora, México |
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| Abstract: | We propose that an atom of calcium (Ca) which is an alkaline earth metal on encapsulation inside of a metallic armchair (5,5) (SWNT) species can have stronger amino acid interactions. From our calculations of various physical parameters we depict several configurations in which such an endo[metallo] SWNT can be modified by an internally placed Ca atom. Density functional theory (DFT) calculations reveal that the most favorable interactions of the SWNT system is with tryptophan, tyrosine, and phenylalanine that can be directly correlated to the backbone geometry of the amino acid species. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010 |
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| Keywords: | amino acids armchair calcium DFT‐BLYP dissociation energies |
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