Energetics and electronic structures of pyridine-type defects in nitrogen-doped carbon nanotubes
Energetics and electronic structures of pyridine-type defects in nitrogen-doped carbon nanotubes
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DOI：
10.1016/j.physe.2010.07.027
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发表时间：
2011-01-01
影响因子：
3.3
通讯作者：
Saito, Susumu
中科院分区：
文献类型：
--
作者：
Fujimoto, Yoshitaka;Saito, Susumu
利用第一性原理密度泛函方法研究了氮掺杂碳纳米管中吡啶类缺陷的原子结构、电子结构和能量学。为了讨论吡啶型构型的稳定性，我们计算了氮掺杂的（10，0）CNT中可能的氮形成的总能量。从总能量计算的结果，它被发现，在氮掺杂的（10，0）碳纳米管中的吡啶型缺陷是在能量上优选的替代氮缺陷的空位的存在下的纳米管。我们还讨论了氮掺杂纳米管中的吡啶型结构所引起的杂质态。(C)2010爱思唯尔有限公司版权所有。
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.