半氟化的石墨片电子和磁特性

通过密度泛函理论研究了半氟化石墨片的电子结构和磁性特点,结果发现它是带隙约为1.00 eV的反铁磁间接带隙半导体。由于氟原子对被氟化的碳原子的吸引作用,被氟化的碳原子与未氟化的碳原子分属于两个不同平面,面间距离达到0.286,C-C键长也增加到1.501。通过半氟化,实现了材料由无磁性向反铁磁的转变,并打开了带隙,这预示着在未来的纳米功能材料中可能的应用。

Electronic and Magnetic Properties of Semifluorinated Graphene Sheet

The electronic and magnetic properties of the semifluorinated graphene sheet are investigated by density functional theory.The results show that semifluorination makes graphene sheet as a antiferromagnetic semiconductor with an indirect band gap of 1.00 eV.Due to attractive interaction of fluorine atoms with fluorinated carbon atoms,the fluorinated carbon atoms and unfluorinated carbon atoms belong to two different planes and the distance between the planes is 0.286 ,the length of carbon-carbon bond reaching 1.501 .So,semifluorination translates the nonmagnetic material into antiferromagnetic semiconductor with band gap.And it indicates that it may have potential applications for future functional nanodevices.