Substitutional sites of nitrogen atoms i
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Lyubov G. Bulusheva; Olga V. Sedelnikova; Alexander V. Okotrub
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Article
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2010
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John Wiley and Sons
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English
β 649 KB
## 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__βsite of a hexagon in armchair nanotubes and to be far apart in zi