Departamento de Física de la Materia Condensada, Facultad de Física, Universidad de Santiago de Compostela, E-15782 Santiago de Compostela, Spain.
J Chem Phys. 2011 Jan 14;134(2):024704. doi: 10.1063/1.3520149.
Using the generalized gradient approximation to exchange and correlation, we perform density functional calculations on an Fe atom at a single vacancy of graphene nanoribbons. Our results show that, after relaxation, the Fe atom is magnetic, in contrast to the behavior recently found for Fe at a single vacancy of the graphene sheet.
采用交换关联的广义梯度近似，我们对石墨烯纳米带单个空位处的 Fe 原子进行了密度泛函计算。我们的结果表明，弛豫后 Fe 原子是磁性的，这与最近在石墨烯片单个空位处发现的 Fe 的行为相反。
