Density-functional study on the structural and magnetic properties of N-doped graphene oxide
| Autor: | Yong Liu, Yan Zhu, Yong-Feng Li, Kai-Cheng Zhang |
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| Rok vydání: | 2016 |
| Předmět: |
Materials science
Graphene Dangling bond Oxide Nanotechnology 02 engineering and technology General Chemistry 021001 nanoscience & nanotechnology 01 natural sciences law.invention Condensed Matter::Materials Science chemistry.chemical_compound Ferromagnetism chemistry law Chemical physics 0103 physical sciences Coupling (piping) General Materials Science Doped graphene 010306 general physics 0210 nano-technology |
| Zdroj: | Carbon. 102:39-50 |
| ISSN: | 0008-6223 |
| Popis: | We have systematically investigated the structural and magnetic properties of N-doped graphene oxide by density-functional theory. Our results reveal that both the magnetic properties and the defect stability can be significantly affected by the bonding environment. Graphitic N defect has higher formation energy than both pyridinic and pyrrolic N defects. The pyrrolic N becomes more stable when its adjacent undercoordinated C atoms are bonded to functional groups. Weak spin-polarized or nonmagnetic state emerges when N defect couples to its nearest C atoms via the hybridization of π orbital. In contrast, strong spin-polarized state arises when the defect couples to its adjacent C atoms via the hybridization of σ orbital. Generally, ferromagnetic coupling occurs to those nearest coupled C atoms with dangling bonds. N defects do not incline to aggregate around the vacancies. Moderate N defects can prevent the undercoordinated C atoms from reconstruction. Nevertheless, excessive N defects bring about the undesired electron-doping, and consequently damage the ferromagnetism. |
| Databáze: | OpenAIRE |
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