期刊
PHYSICA B-CONDENSED MATTER
卷 406, 期 23, 页码 4453-4459出版社
ELSEVIER
DOI: 10.1016/j.physb.2011.09.006
关键词
Ab initio calculations; Fuctionalization; SWCNTs; Adsorption; Amino acids
资金
- Islamic Azad University of Qaemshahr
We have investigated the adsorption of glycine on carbon nanotubes (CNTs) functionalized by various functional groups using density functional theory calculations. Compared with the pristine CNTs, the functionalized CNTs system has significantly higher binding energy value and shorter distance between the glycine and the nanotube surface. The calculations of electronic structures and charge Mulliken population indicate a strong physisorption process for the glycine adsorption on the functionalized CNTs. Therefore, functionalized CNT is expected to be a novel material for designing life science-related tools employing biological systems. (C) 2011 Elsevier B.V. All rights reserved.
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