First Principles Calculations of Close-Packed and Doped Carbon Nanotubes
نویسندگان
چکیده
منابع مشابه
Dissociative adsorption of O2 on negatively charged nitrogen-doped single-walled carbon nanotubes: first-principles calculations
Spin unrestricted density functional theory (DFT) calculations have been used to investigate the molecular and dissociative adsorption of O2 on achiral substitutional nitrogen-doped single-walled carbon nanotubes (N-SWNTs) with and without additional charges. Adsorption (dissociation) of O2 on the charged tubes is quite complex. The N-SWNTs with an additional electron with different orientation...
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ژورنال
عنوان ژورنال: e-Journal of Surface Science and Nanotechnology
سال: 2012
ISSN: 1348-0391
DOI: 10.1380/ejssnt.2012.411