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Journal of Nanomaterials
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2012
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Article
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Tab 1
/
Research Article
Theoretical Investigation on Single-Wall Carbon Nanotubes Doped with Nitrogen, Pyridine-Like Nitrogen Defects, and Transition Metal Atoms
Table 1
Calculated deformation (
δ
) of the (10, 0) and (5, 5) nitrogenated SWCNTs.
System
δ
(10, 0)
Pure C
120
1.0
Substitution, C
118
N
2
1.1
Pyridine-like, C
112
N
6
1.1
Sc/3 NV-CN
x
NT, ScC
116
N
3
1.1
(5, 5)
Pure C
100
1.0
Substitution, C
98
N
2
1.1
Pyridine-like, C
92
N
6
1.3
Sc/3 NV-CN
x
NT, ScC
96
N
3
1.1