Electronic and Magnetic Properties of Stone–Wales Defected Graphene Decorated with the Half-Metallocene of M (M = Fe, Co, Ni): A First Principle Study
Kefeng Xie,
Qiangqiang Jia,
Xiangtai Zhang,
Li Fu,
Guohu Zhao
Affiliations
Kefeng Xie
Provincical Key Laboratory of Gansu Higher Education for City Environmental Pollution Control, School of Chemistry and Chemical Engineering, Lanzhou City University, Lanzhou 730070, China
Qiangqiang Jia
State Key Laboratory of Plateau Ecology and Agriculture, Qinghai University, Xining 810016, China
Xiangtai Zhang
State Key Laboratory of Plateau Ecology and Agriculture, Qinghai University, Xining 810016, China
Li Fu
Collage of Materials and Environmental Engineering, Hangzhou Dianzi University, Hangzhou 310018, China
Guohu Zhao
Provincical Key Laboratory of Gansu Higher Education for City Environmental Pollution Control, School of Chemistry and Chemical Engineering, Lanzhou City University, Lanzhou 730070, China
The geometrical, electronic structure, and magnetic properties of the half-metallocene of M (M = Fe, Co, Ni) adsorbed on Stone–Wales defected graphene (SWG) were studied using the density functional theory (DFT), aiming to tune the band structure of SWG. The introduction of cyclopentadienyl (Cp) and half-metallocene strongly affected the band structure of SWG. The magnetic properties of the complex systems originated from the 3D orbitals of M (M = Fe, Co, Ni), the molecular orbital of Cp, and SWG. This phenomenon was different from that found in a previous study, which was due to metal ion-induced sandwich complexes. The results have potential applications in the design of electronic devices based on SWG.
