论文标题
小型对称和不对称大小的富勒烯二聚体的结构和磁性
Structural and magnetic properties of small symmetrical and asymmetrical sized fullerene dimers
论文作者
论文摘要
碳纳米结构中的磁性具有很高的科学兴趣，这可能导致新的磁性材料。已经使用自旋极化密度函数理论研究了对称和不对称尺寸的小富勒烯二聚体的磁性能。相互作用的能量表明，小富勒烯笼形成稳定的二聚体结构和对称尺寸的富勒烯二聚体比不对称大小的二聚体更稳定。富勒烯笼以不同模式的二聚化导致其磁性变化。在形成二聚体（C20-C20，C24-C24，C32-C32，C40-C40，C20-C24，C40-C44和C44-C50）之后，非磁性富勒烯笼变得磁性C32-C36和C36-C40）。二聚体结构的各个笼子显示它们之间的铁磁相互作用，因此磁矩强烈取决于连接键的类型。磁性也可以根据碳笼的变形和二聚体配置状态密度（DOS）的变化来解释。提出的计算表明，基于富勒烯的小磁二聚体实验合成的可能性很强。
Magnetism in carbon nanostructures is of high scientific interest, which could lead to novel magnetic materials. The magnetic properties of symmetrical and asymmetrical sized small fullerene dimers have been investigated using spin polarized density functional theory. The interaction energies depict that small fullerene cages form stable dimer structures and symmetrical sized fullerene dimers are found more stable than asymmetrical sized dimers. The dimerization of fullerene cages in different modes leads to change in their magnetic properties. The non-magnetic fullerene cages become magnetic after formation of dimer (C20-C20, C24-C24, C32-C32, C40-C40, C20-C24, C40-C44 and C44-C50),whereas the magnetism of magnetic fullerenes is enhanced or lowered after dimerization (C28-C28 C36-C36, C24-C28, C28-C32, C32-C36 and C36-C40). The individual cages of dimer structures show ferromagnetic interactions amongst them and resultant magnetic moment strongly depends on the type of inter-connecting bonds. The magnetism may also be explained based on distortion of carbon cages and change in the density of states (DOS) in dimer configuration. The calculations presented show strong possibility of experimental synthesis of small fullerene based magnetic dimers.
