DFT studies of COOH tip-functionalized zigzag and armchair single wall carbon nanotubes
نویسندگان
چکیده
منابع مشابه
DFT studies of COOH tip-functionalized zigzag and armchair single wall carbon nanotubes
Structure and energy calculations of pristine and COOH-modified model single wall carbon nanotubes (SWCNTs) of different length were performed at B3LYP/6-31G* level of theory. From 1 to 9 COOH groups were added at the end of the nanotube. The differences in structure and energetics of partially and fully functionalized SWCNTs at one end of the nanotube are observed. Up to nine COOH groups could...
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ژورنال
عنوان ژورنال: Journal of Molecular Modeling
سال: 2011
ISSN: 1610-2940,0948-5023
DOI: 10.1007/s00894-011-1242-x