TY - JOUR
T1 - Energetics and electronic structures of pyridine-type defects in nitrogen-doped carbon nanotubes
AU - Fujimoto, Yoshitaka
AU - Saito, Susumu
N1 - Funding Information:
This work was supported by Global Center of Excellence Program by MEXT Japan through the Nanoscience and Quantum Physics Project of the Tokyo Institute of Technology, a Grant-in-Aid for Scientific Research on Priority Areas of MEXT Japan, “Carbon Nanotube Nano-Electronics” project, and Elements Science and Technology Project of MEXT Japan. Computations were done at Institute for Solid State Physics, The University of Tokyo, on TSUBAME Grid Cluster at Tokyo Institute of Technology, and at Research Center for Computational Science, National Institute of Natural Sciences.
PY - 2011/1
Y1 - 2011/1
N2 - 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.
AB - 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.
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U2 - 10.1016/j.physe.2010.07.027
DO - 10.1016/j.physe.2010.07.027
M3 - Article
AN - SCOPUS:78651099805
SN - 1386-9477
VL - 43
SP - 677
EP - 680
JO - Physica E: Low-Dimensional Systems and Nanostructures
JF - Physica E: Low-Dimensional Systems and Nanostructures
IS - 3
ER -