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Theoretical explorations on the armchair BN nanotube with defects
Authors:Xi Mao Li  Wei Quan Tian  Xu Ri Huang  Chia Chung Sun  Lei Jiang
Institution:(1) State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, People’s Republic of China;(2) Center of Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing, 100080, People’s Republic of China
Abstract:A systematic study of armchair boron nitride nanotubes (BNNTs) with defects has been carried out within density functional theory. The effect brought by the defects is localized. The defect sites have major contribution to the frontier molecular orbital and change the conductivity of the BNNTs. The defect sites are reactive centers. The substitution of boron with carbon enhances the field emission of the tubes. Doping or vacancy defect creates active center on nanotubes, thus broadening the applications of nanotubes in chemistry and material sciences through functionalization.
Keywords:BN nanotube  Defect  Reactivity  Field emission  Theory  Simulation  Numerical methods
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