Issue 43, 2015

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

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
31 Jul 2015
Accepted
30 Sep 2015
First published
01 Oct 2015

Phys. Chem. Chem. Phys., 2015,17, 28860-28865

Author version available

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

J. Wang, W. G. Roeterdink, W. Jiang, X. Dai, Y. Gao, B. Wang, Y. Lei, Z. Wang and R. Zhang, Phys. Chem. Chem. Phys., 2015, 17, 28860 DOI: 10.1039/C5CP04541J

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