期刊
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
卷 43, 期 3, 页码 677-680出版社
ELSEVIER
DOI: 10.1016/j.physe.2010.07.027
关键词
-
资金
- Grants-in-Aid for Scientific Research [19054005] Funding Source: KAKEN
We investigate atomic and electronic structures and energetics of the pyridine-type defects in the nitrogen-doped carbon nanotubes (CNTs) using first-principles density-functional calculations. To discuss the stability of pyridine-type configurations, we calculate the total energies of the possible nitrogen formations in the nitrogen-doped (10,0) CNT. From the results of total-energy calculations, it is found that the pyridine-type defects in the nitrogen-doped (10,0) CNT is energetically preferred to the substitutional nitrogen defects under the existence of the vacancy in the nanotube. We also discuss the impurity states induced by the pyridine-type configurations in the nitrogen-doped nanotube. (C) 2010 Elsevier B.V. All rights reserved.
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