摘要
Finding half-metallic behavior in one-dimensional structure is a challenge for technological applications at the nanometer scale.In the present work,the investigation was performed on the structural,electronic,and magnetic properties of encapsulated zigzag carbon nanotube (CNT) with various sizes by the NO,NO2,and O2 molecules using spin-polarized density functional theory (DFT).It was found that the encapsulations of the three molecules inside the CNT are energetically favorable.The calculated adsorption energies are strongly dependent on the tube diameter and the orientation between the encapsulated molecules and tube axis,while the structures of both CNTs and encapsulated molecules are nearly unchanged.Interestingly,the encapsulated CNTs by the three molecules exhibit half-metallicty in terms of the opposite local gating effect of the spin states.
Finding half-metallic behavior in one-dimensional structure is a challenge for technological applications at the nanometer scale. In the present work, the investigation was performed on the structural, electronic, and magnetic properties of encapsulated zigzag carbon nanotube （CNT） with various sizes by the NO, NO2 , and O2 molecules using spin-polarized density functional theory （DFT）. It was found that the encapsulations of the three molecules inside the CNT are energetically favorable. The calculated adsorption energies are strongly dependent on the tube diameter and the orientation between the encapsulated molecules and tube axis, while the structures of both CNTs and encapsulated molecules are nearly unchanged. Interestingly, the encapsulated CNTs by the three molecules exhibit half-metallicty in terms of the opposite local gating effect of the spin states.
基金
Sponsored by the Committee of Education of Heilongjiang Province (Grant No.11541095)
the Natural Science Foundation of Heilongjiang Province(Grant No. ZD200820-01 and B200814)
the Scientific Research Foundation for Doctor of Harbin Normal University (Grant No.08XKYL38)
