Phosphorus-doped graphene and (8, 0) carbon nanotube: Structural, electronic, magnetic properties, and chemical reactivity
Phosphorus-doped graphene and (8, 0) carbon nanotube: Structural, electronic, magnetic properties, and chemical reactivity
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磷掺杂石墨烯和(8, 0)碳纳米管：结构、电子、磁性能和化学反应性
DOI：
10.1016/j.apsusc.2013.02.035
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发表时间：
2013-05
影响因子：
6.7
通讯作者：
Xuan-zhang Wang
中科院分区：
文献类型：
--
作者：
Yue-jie Liu;Jing-xiang Zhao;Qing-hai Cai;Xuan-zhang Wang
近年来，将非碳原子掺杂到石墨烯或碳纳米管（CNT）中，由于其能有效地改变或调整其电子、磁性和化学反应性，引起了人们的广泛关注。在这项工作中，我们提出了一个密度泛函理论研究最近合成的磷(P)掺杂石墨烯和碳纳米管。特别关注的是研究p掺杂对石墨烯或碳纳米管的结构、电子、磁性和化学反应性的影响。结果表明，P掺杂剂极大地改变了石墨烯或碳纳米管的几何结构，使P及其邻近的C原子从碳纳米管和石墨烯的侧壁突出。此外，p掺杂诱导了石墨烯和碳纳米管的局域电子态，从而通过产生n型行为改变了电子性质。同时，由于P的掺杂，石墨烯和碳纳米管表现出磁性，自旋净矩分别为1.02和0.99μB。为了评估这两种纳米结构的化学反应性，我们进一步计算了它们与几种气体分子的相互作用，包括NH3、H2O、O2、NO2和NO。我们的研究结果不仅有助于深入了解碳纳米管和石墨烯的性质，而且有助于开发各种新型纳米器件。
Recently, doping non-carbon atoms into graphene or carbon nanotube (CNT) has attracted considerable attention due to its effectiveness to change or tailor their electronic and magnetic properties as well as chemical reactivity. In this work, we present a density functional theory study of the recently synthesized phosphorus (P) doped graphene and CNT. Particular attention is paid to studying the effects of P-doping on the structural, electronic, and magnetic properties as well as chemical reactivity of graphene or CNT. The results show that P dopant drastically changes the geometrical structure of graphene or CNT, rendering P and its neighboring C atoms protrude from the sidewall of CNT and graphene. Moreover, P-doping induces localized electronic states into graphene and CNTs, thus modifying the electronic properties by producing n-type behavior. Meanwhile, due to P doping, the graphene and CNT exhibit magnetic nature with spin net moment of 1.02 and 0.99μB, respectively. In order to evaluate the chemical reactivity of the two nanostructures, their interactions with several gas molecules, including NH3, H2O, O2, NO2, and NO, are further calculated. Our results may be useful not only for deeply understanding the properties of CNTs and graphenes, but also for developing various novel nanodevices.
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影响因子：
3.7
作者：
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通讯作者：
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