title: Configuration-dependent electronic and magnetic properties of graphene monolayers and nanoribbons functionalized with aryl groups.
abstract: Graphene monolayers functionalized with aryl groups exhibit configuration-dependent electronic and magnetic properties. The aryl groups were adsorbed in pairs of neighboring atoms in the same sublattice A (different sublattices) of graphene monolayers, denoted as the M2 (AA) (M2 (AB)) configuration. The M2 (AA) configuration behaved as a ferromagnetic semiconductor. The band gaps for the majority and minority bands were 1.1 eV and 1.2 eV, respectively. The M2 (AB) configuration behaved as a nonmagnetic semiconductor with a band gap of 0.8 eV. Each aryl group could induce 1 Bohr magneton (μB) into the molecule-graphene system. Armchair graphene nanoribbons (GNRs) exhibited the same configuration-dependent magnetic properties as the graphene monolayers. The net spin of the functionalized zigzag GNRs was mainly localized on the edges demonstrating an adsorption site-dependent magnetism. For the zigzag GNRs, both the M2 (AA) and M2 (AB) configurations possibly had a magnetic moment. Each aryl group could induce 1.5-3.5 μB into the molecule-graphene system. There was a metal-to-insulator transition after adsorption of the aryl groups for the zigzag GNRs.
authors: College of Physics and Technology, Shenzhen University, Shenzhen 518060, Guangdong, People's Republic of China.
authors: Xiaoqing
authors: X
authors: Tian
authors: College of Physics and Technology, Shenzhen University, Shenzhen 518060, Guangdong, People's Republic of China.
authors: Juan
authors: J
authors: Gu
authors: Department of Electronic Engineering and Materials Science and Technology Research Center, The Chinese University of Hong Kong, Shatin, New Territories, Hong Kong.
authors: Jian-Bin
authors: JB
authors: Xu