【摘要】 理论设计了一类小型石墨烯片段的双氧化物Dioxide_2,n（n≥2）。DFT和CASSCF方法计算结果表明,n=2时,石墨烯片段双氧化物以开壳层破损态单重态为能量基态并具有明显的双自由基性质和反铁磁性,而从n=3到n=5,体系均为三重态双自由基分子,其三重态能量基态导致其内部具有明显的铁磁性。研究表明氧化石墨烯片具有构建磁性可调控材料的应用潜力,为设计开发石墨烯基磁性材料提供了合理思路,具有一定的应用意义。更多还原

【Abstract】 A computational study on a series of short graphene dioxides(Dioxide_{2, n}, n≥2) was performed. DFT and CASSCF calculations predicted that Dioxide_2,2 possessed the open-shell broken-symmetry（BS） singlet ground state with obvious diradical character and antiferromagnetic property. From Dioxide_2,3 to Dioxide_2,5, they were all triplet diradicals with obvious ferromagnetic character. The research showed dioxided graphene had the potantial to construct magnetic-controllable materials, and could offer reasonable idea for the design and development of graphene magnetic materials.更多还原