title: Ferromagnetism/antiferromagnetism transition between semihydrogenated and fully-aminated single-wall carbon nanotubes.
abstract: We theoretically studied the ferromagnetism/antiferromagnetism (FM/AFM) transition between single-wall carbon nanotubes (SWCNTs) induced by chemical modifications of semihydrogenation (SH-) and full-amination (NH(2)-). We found that armchairs with large diameters of SH-CNTs (n > 3) possess FM functions with intense magnetic moments, while armchair NH(2)-CNTs (n = 4, 6, 8) are antiferromagnetic semiconductors. The FM/AFM transition is mainly dominated by different chemical modifications and sizes of SWCNTs whose distance between carbon atoms of unpaired electrons can regulate the intensity of p-p spin interactions. Moreover, the zigzag SH-CNTs and NH(2)-CNTs are NM semiconductors. Thus, the electronic and magnetic properties of the SH- or NH(2)-CNTs can be precisely modulated by controlling the hydrogenation or amination on the different types and diameters of CNTs, which provides a new and also simple process for magnetism optimization design in SWCNTs.
authors.affiliation: Department of Physics, East China University of Science and Technology, Shanghai 200237, China.
authors.forename: Qingming
authors.initials: Q
authors.lastname: Deng
authors.forename: Lina
authors.initials: L
authors.lastname: Zhao
authors.forename: Youhua
authors.initials: Y
authors.lastname: Luo
authors.forename: Meng
authors.initials: M
authors.lastname: Zhang
authors.forename: Long
authors.initials: L
authors.lastname: Jing
authors.forename: Yuliang
authors.initials: Y
authors.lastname: Zhao
mesh_terms: D000586:Amination; D006865:Hydrogenation; D008280:Magnetics; D008958:Models, Molecular; D037742:Nanotubes, Carbon / Q000737:chemistry*; D012666:Semiconductors
chemical_list: D037742:Nanotubes, Carbon