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Supervised by Ministry of Industry and Information Technology of The People's Republic of China Sponsored by Harbin Institute of Technology Editor-in-chief Yu Zhou ISSNISSN 1005-9113 CNCN 23-1378/T

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Related citation:Wang Qing,ZHAO Jing-xiang.Theoretical prediction of half-metallicity of the encapsulated zigzag single walled carbon nanotube by NO,O2 and NO2 molecules[J].Journal of Harbin Institute Of Technology(New Series),2011,18(4):99-103.DOI:10.11916/j.issn.1005-9113.2011.04.020.
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Theoretical prediction of half-metallicity of the encapsulated zigzag single walled carbon nanotube by NO,O2 and NO2 molecules
Author NameAffiliation
Wang Qing Key Lab for Design & Synthesis of Functionalized Materials and Green Catalysis,School of Chemistry and Chemical Engineering,Harbin Normal University,Harbin 150025,China 
ZHAO Jing-xiang Key Lab for Design & Synthesis of Functionalized Materials and Green Catalysis,School of Chemistry and Chemical Engineering,Harbin Normal University,Harbin 150025,China 
Abstract:
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.
Key words:  Carbon nanotube  encapsulation  half-metallicity  DFT
DOI：10.11916/j.issn.1005-9113.2011.04.020
Clc Number:TB383.1
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