Density functional theory based treatment of amino acids adsorption on single-walled carbon nanotubes

• Published in: Diamond and related materials 2009-04, Vol.18 (4), p.662-668
• Main Author: Ganji, M.D.
• Format: Article
• Language: English
• Subjects: Ab initio calculations; Adsorption; Amino acids; Condensed matter: structure, mechanical and thermal properties; Cross-disciplinary physics: materials science; rheology; DFTB; DFTB-MD; Exact sciences and technology; Low-dimensional structures (superlattices, quantum well structures, multilayers): structure, and nonelectronic properties; Materials science; Nanoscale materials and structures: fabrication and characterization; Nanotube devices; Nanotubes; Other topics in nanoscale materials and structures; Physics; Solid surfaces and solid-solid interfaces; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties)
• ISSN: 0925-9635; 1879-0062
• DOI: 10.1016/j.diamond.2008.11.021

In this paper, the adsorption of a few amino acids on (10, 0) carbon nanotubes (CNTs) were investigated through calculations within density functional theory based methods. Results show that the zwitterionic-glycine adsorption is bound stronger to the nanotube surface in comparison to nonionic-glycine counterparts, as well as on phenylalanine, histidine and cysteine side chain groups. Our calculations indicate that, when zwitterionic-glycine was adsorbed on the CNTs wall the C–C bond of glycine was broken and a CO 2 molecule was released. Furthermore, the mechanism of the C–C bond breaking is studied by density functional based tight binding molecular dynamics calculations which have been carried out at room temperature.