Stabilizing graphene-based organometallic sandwich structures through defect engineering

Article

关键词: GENERALIZED GRADIENT APPROXIMATION;    ELECTRONIC-PROPERTIES;    DOPED GRAPHENE;    1ST-PRINCIPLES;    GRAPHITE;   

DOI  :  10.1103/PhysRevB.91.035436

来源: SCIE

【 摘 要 】

In this theoretical work, we propose a chemical route to creating stable benzene-transition metal-graphene sandwich structures. The binding energy of the transition metal to graphene is enhanced through adsorption at appropriate defects, immobilizing the metal onto the graphene web. Capping the metal with a benzene ring further stabilizes the structure. The stability and the magnetic properties of these composite structures vary for different defects such as vacancies and nitrogen substitutionals in graphene. The proposed complexes have high cohesive energies and are either metallic or are small-band-gap semiconductors. Several of the proposed structures also have large spin polarization energies that make them suitable for use as nanomagnets in ambient conditions. This work also sheds light on the experimental results in the field where the sandwich structures may have been successfully created. We show that defect engineering is a viable option for creating designer, graphene-based structures that may play an important role in fields as diverse as spintronics, nanoelectronics, hydrogen storage, and catalysis.

【 授权许可】

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