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Chemically Active Substitutional Nitrogen Impurity in Carbon Nanotubes

✍ Scribed by Nevidomskyy, Andriy; Csányi, Gábor; Payne, Michael

Book ID
111888192
Publisher
The American Physical Society
Year
2003
Tongue
English
Weight
925 KB
Volume
91
Category
Article
ISSN
0031-9007

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## Abstract We studied the dependence of mutual position of substitutional nitrogen atoms on the diameter and helicity of carbon nanotubes by using a hybrid B3LYP method. It was found that nitrogen atoms prefer occupying the __para__‐site of a hexagon in armchair nanotubes and to be far apart in zi