期刊
JOURNAL OF APPLIED PHYSICS
卷 94, 期 4, 页码 2398-2402出版社
AIP Publishing
DOI: 10.1063/1.1593798
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We present calculations for possible configurations of nitrogen-containing single-walled carbon nanotubes and their electronic properties obtained with the ab initio tight-binding FIREBALL method. It is found that nitrogen atoms can be energetically incorporated into the carbon network in three forms: Substitution, substitution with formation of a vacancy structure, and chemical adsorption. The different forms exhibit different local densities of states near the Fermi levels, which might suggest a potential method to control the electronic properties of nitrogen-doped carbon nanotubes. (C) 2003 American Institute of Physics.
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