期刊
NANOSCALE
卷 4, 期 4, 页码 1146-1153出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c1nr11073j
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资金
- Research Grants Council of Hong Kong SAR [CityU 103609]
- National Science Foundation of China [11074233]
- Centre for Applied Computing and Interactive Media (ACIM) of City University of Hong Kong
- High Performance Cluster Computing Centre, Hong Kong Baptist University
- Research Grant Council
- University Grant Committee of the HKSAR
- Hong Kong Baptist University
We investigated the adsorption of three aromatic amino acids-phenylalanine, tyrosine, and tryptophan-on the sidewalls of a number of representative single-walled carbon nanotubes (SWNTs) using density-functional tight-binding calculations, complemented by an empirical dispersion correction. The armchair (n, n) SWNTs (n = 3-12) and zigzag (n, 0) SWNTs (n = 4-12) were thoroughly examined. We found that the most stable amino acid/SWNT complexes for different SWNTs have similar local structures, and that the distance between the amino acid and SWNT is about 3 angstrom. Owing to the pi-pi and H-pi stacking interactions, the benzene and indole rings are not exactly parallel to the SWNTs but instead lie at a small angle. We also investigated the diameter and chirality dependences of binding energies and found that SWNT (5, 0) has an especially large binding energy that can be used for SWNT identification or selection.
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