Calculations of Encapsulation of Amino Acids Inside the (13, 0) Single-walled Carbon Nanotube

Encapsulation of few amino acids inside (13, 0) single-walled carbon nanotube (SWCNT) has been investigated through calculations within DFT-based method. We find that zwitterionic-Gly acid adsorption is bound stronger to the inner surface of the tube in comparison to nonionic-Gly counterparts, as we...

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Bibliographic Details
Published in:Fullerenes, nanotubes, and carbon nanostructures nanotubes, and carbon nanostructures, 2010-01, Vol.18 (1), p.24-36
Main Author: Ganji, M. D.
Format: Article
Language:English
Subjects:
Amino acids
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Cross-disciplinary physics: materials science
rheology
Density functional theory
Electron states
Encapsulation
Exact sciences and technology
Materials science
Mathematical analysis
Methods of electronic structure calculations
Molecular simulation
Nanoscale materials and structures: fabrication and characterization
Nanostructure
Nanotubes
Physics
Single wall carbon nanotubes
Solid surfaces and solid-solid interfaces
Surface chemistry
Surfaces and interfaces
thin films and whiskers (structure and nonelectronic properties)
SWCNTs
Tubes
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Summary:Encapsulation of few amino acids inside (13, 0) single-walled carbon nanotube (SWCNT) has been investigated through calculations within DFT-based method. We find that zwitterionic-Gly acid adsorption is bound stronger to the inner surface of the tube in comparison to nonionic-Gly counterparts, as well as on phenylalanine, histidine and cysteine amino acids. The interaction of amino acids with the outer surface of the tube has also been investigated, and the results show that amino acids were incorporated inside the nanotube can form a more stable complex than that adsorbed on the outer surface of the tube. Compared to the case for CNTs with large diameters, the adsorption energy is found to be increased in the low-curvature case. Furthermore, first principles MD simulation carried out at room temperature show that when zwitteronic-Gly was incorporated inside the tube, the C-C bond of glycine was broken and then a proton transfers from amino (N) to carboxyl (O) group.
ISSN:1536-383X
1536-4046
DOI:10.1080/15363830903293594