Charging-induced asymmetric spin distribution in an asymmetric (9,0) carbon nanotube

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

6 Scopus Citations
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Author(s)

  • Jia Wang
  • Wim G. Roeterdink
  • Wanrun Jiang
  • Xing Dai
  • Yang Gao
  • Bo Wang
  • Yanyu Lei
  • Zhigang Wang

Related Research Unit(s)

Detail(s)

Original languageEnglish
Pages (from-to)28860-28865
Journal / PublicationPhysical Chemistry Chemical Physics
Volume17
Issue number43
Publication statusPublished - 1 Oct 2015

Abstract

Asymmetry in the electronic structure of low-dimensional carbon nanomaterials is important for designing molecular devices for functions such as directional transport and magnetic switching. In this paper, we use density functional theory to achieve an asymmetric spin distribution in a typical (9,0) carbon nanotube (CNT) by capping the CNT with a fullerene hemisphere at one end and saturating the dangling bonds with hydrogen atoms at the other end. The asymmetric structure facilitates obvious asymmetry in the spin distribution along the tube axis direction, with the maximum difference between the ends reaching 1.6 e Å-1. More interestingly, the heterogeneity of the spin distribution can be controlled by charging the system. Increasing or decreasing the charge by 2e can reduce the maximum difference in the linear spin density along the tube axis to approximately 0.68 e Å-1 without changing the proportion of the total electron distribution. Further analyses of the electron density difference and the density of states reveal the loss and gain of charge and the participation of atomic orbitals at both ends. Our study characterizes the asymmetric spin distribution in a typical asymmetric carbon system and its correlation with charge at the atomic level. The results provide a strategy for controlling the spin distribution for functional molecular devices through a simple charge adjustment.

Citation Format(s)

Charging-induced asymmetric spin distribution in an asymmetric (9,0) carbon nanotube. / Wang, Jia; Roeterdink, Wim G.; Jiang, Wanrun et al.
In: Physical Chemistry Chemical Physics, Vol. 17, No. 43, 01.10.2015, p. 28860-28865.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review