Theoretical prediction of half-metallicity of the encapsulated zigzag single walled carbon nanotube by NO,O₂ and NO₂ molecules

Wang Qing, 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£º10.11916/j.issn.1005-9113.2011.04.020

Clc Number:TB383.1

Fund: