Tuning the electronic structure and magnetic properties of graphene by π–π stacking with VmBzn (m ≤ 2, n ≤ 3) molecular nanomagnets

Abstract

Generating magnetism in graphene is essential to the development of graphene-based spintronics. By using first-principles calculation methods, we propose a new scheme based on the non-covalent π–π stacking with vanadium (V)-based molecular nanomagnets, e.g. VmBzn (m = 1–2, n = 1–3), to engineer some hybrid structures of graphene/V-based molecular nanomagnets. It was first found that stable adsorbed configurations of V-based molecular magnets on graphene can be realized due to π–π interaction. Magnetic moments of these molecular magnets are preserved and, especially for the hybrid graphene/V2Bz3 system, the ferromagnetic state is largely stabilized compared with V2Bz3. More importantly, the unique linear dispersion of the charge carriers is also perfectly preserved in the hybrid graphene/V-based molecular nanomagnets systems. This study provides a new method to realize ferromagnetic graphene and preserve its extraordinary properties. It is expected that the non-covalent π–π stacking by VmBzn adsorbed on graphene will provide a promising way to precisely tailor the electronic properties and magnetic properties of graphene suitable for future application in nanoelectronics and spintronic devices.