title: 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.
authors.affiliation: Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China. wangzg@jlu.edu.cn and Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy (Jilin University), Changchun, 130012, China.
authors.forename: Jia
authors.initials: J
authors.lastname: Wang
authors.affiliation: Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China. wangzg@jlu.edu.cn and Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy (Jilin University), Changchun, 130012, China.
authors.forename: Wim G
authors.initials: WG
authors.lastname: Roeterdink
authors.affiliation: Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China. wangzg@jlu.edu.cn and Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy (Jilin University), Changchun, 130012, China.
authors.forename: Wanrun
authors.initials: W
authors.lastname: Jiang
authors.affiliation: Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China. wangzg@jlu.edu.cn and Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy (Jilin University), Changchun, 130012, China.
authors.forename: Xing
authors.initials: X
authors.lastname: Dai
authors.affiliation: Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China. wangzg@jlu.edu.cn and Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy (Jilin University), Changchun, 130012, China.
authors.forename: Yang
authors.initials: Y
authors.lastname: Gao
authors.affiliation: Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China. wangzg@jlu.edu.cn and Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy (Jilin University), Changchun, 130012, China.
authors.forename: Bo
authors.initials: B
authors.lastname: Wang
authors.affiliation: Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China. wangzg@jlu.edu.cn and Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy (Jilin University), Changchun, 130012, China.
authors.forename: Yanyu
authors.initials: Y
authors.lastname: Lei
authors.affiliation: Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China. wangzg@jlu.edu.cn and Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy (Jilin University), Changchun, 130012, China.
authors.forename: Zhigang
authors.initials: Z
authors.lastname: Wang
authors.affiliation: Department of Physics and Materials Science and Centre for Functional Photonics (CFP), City University of Hong Kong, Hong Kong SAR, China. aprqz@cityu.edu.hk and Beijing Computational Science Research Center, Beijing 100084, China.
authors.forename: Rui-Qin
authors.initials: RQ
authors.lastname: Zhang