期刊
DIAMOND AND RELATED MATERIALS
卷 18, 期 4, 页码 662-668出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.diamond.2008.11.021
关键词
Nanotube devices; Adsorption; Ab initio calculations; Amino acids; DFTB; DFTB-MD
类别
资金
- Islamic Azad University-Ghaemshahr branch.
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. (C) 2008 Elsevier B.V. All rights reserved.
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