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采用密度泛函理论(DFT)中的广义梯度近似(GGA)方法对M@C_(20)H_(20)(M=Sc,V,Cr,Mn,Fe,Co,Ni)几何结构和电子性质进行了计算研究.几何结构优化发现,过渡金属原子M内掺到C_(20)H_(20)笼时,都稳定于碳笼中心.能隙和内掺能计算发现,M@C_(20)H_(20)的热力学稳定性随着M原子序数的增大而逐渐减弱,内掺M原子使得其动力学稳定性大幅度下降,但是其中Ni@C_(20)H_(20)结构仍然具有良好的热力学和动力学稳定性,其有望在实验中被成功合成出来.电子性质研究发现,随着M原子序数的逐渐增大,M原子对M@C_(20)H_(20)前线轨道的贡献也越来越大,M@C_(20)H_(20)(M=Sc,V,Cr,Mn,Fe,Co)都具有一定的磁矩,而Ni@C_(20)H_(20)为闭壳层结构,磁矩为零.
The geometrical structures and electronic properties of M @ C 20 H 20 (M = Sc, V, Cr, Mn, Fe, Co, Ni) were investigated by using the generalized gradient approximation (GGA) method in density functional theory (20) H_ (20) cage, all of them are stable in the center of the cage. Calculations of energy gap and internal doping energy show that M @ C_ (20) The thermodynamic stability of H_ (20) decreases with the increase of M atom number, and the kinetic stability of H_ (20) decreases with the addition of M atom. However, the Ni @ C 20 H 20 structure still has good Which is expected to be successfully synthesized in the experiments.The study on the electronic properties shows that the contribution of M atoms to the M @ C 20 H 20 frontier orbitals increases with the increase of M atom numbers (20) H20 (M = Sc, V, Cr, Mn, Fe, Co) all have a certain magnetic moment, while Ni @ C 20 H 20 is Closed shell structure, magnetic moment is zero.