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

• 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
• ISSN: 1536-383X; 1536-4046
• DOI: 10.1080/15363830903293594

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.