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采用密度泛函理论中广义梯度近似对非典型富勒烯C_(22)和过渡金属内掺衍生物M@C_(22)(M=Sc,Ti,V,Cr,Mn,Fe,Co和Ni)的几何结构和电子结构进行计算研究.发现非典型富勒烯C_(22)的基态结构是含有一个四碳环的单重态笼状结构.过渡金属原子的掺入明显提高了体系的稳定性.C-M键既有一定共价性又有一定离子性.磁性、能级图、轨道分布和态密度图分析表明:M原子的3d轨道和碳笼的C原子的原子轨道之间存在较强的轨道杂化.Ti,Cr,Fe和Ni内掺的结构出现磁性完全猝灭现象.Sc和碳笼间是弱反铁磁作用,V,Mn和Co与碳笼间是弱铁磁作用.
The generalized gradient approximation of density functional theory (DFT) was used to investigate the effect of C = (22) and transition metal doping M @ C_ (22) (M = Sc, Ti, V, Cr, Mn, Fe, Co and Ni ) Was calculated and the electronic structures were calculated.It was found that the ground state structure of the atypical fullerene C_ (22) was a singlet cage structure containing a four-carbon ring.The incorporation of transition metal atoms significantly improved the stability of the system The CM bond has some covalency and some ionicity.Magnetic, energy level diagram, orbital distribution and density of states diagram show that there is strong between the 3d orbital of M atom and the C orbital of carbon cage Orbital hybridization.Maximal magnetic quenching occurs in the Ti, Cr, Fe and Ni-doped structures.The weak antiferromagnetic interaction between Sc and the carbon cage, and weak ferromagnetic interaction between V, Mn and Co and the carbon cage.