小尺寸对称和非对称富勒烯二聚体的结构和磁性
Structural and magnetic properties of small symmetrical and asymmetrical sized fullerene dimers
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。利用自旋极化密度泛函理论研究了对称和非对称富勒烯二聚体的磁性。相互作用能表明，小的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被发现比不对称尺寸的二聚体更稳定。富勒烯笼在不同模式下的二聚化导致其磁性的变化。非磁性富勒烯笼在形成二聚体后变得具有磁性（C20-C20、C24-C24、C32-C32、C40-C40、C20-C24、C40-C44和C44-C50），而磁性富勒烯笼在二聚后磁性增强或降低（C28-C28、C36-C36、C24-C28、C28-C32、C32-C36和C36-C40）。二聚体结构的单个笼显示它们之间的铁磁相互作用，并且所得的磁矩强烈地依赖于互连键的类型。磁性也可以根据碳笼的扭曲和二聚体构型中态密度（DOS）的变化来解释。计算结果表明，实验合成小富勒烯基磁性二聚体的可能性很大。
英文摘要：
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.
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