内掺过渡金属富勒烯衍生物Ni@C20H20几何结构、成键和电磁性质的密度泛函计算研究

采用密度泛函理论中的广义梯度近似对Ni@C₂₀H₂₀的几何结构、成键和电磁性质进行密度泛函计算研究.结构优化发现位于偏离笼子中心三种位置处的Ni原子优化之后均回到笼子中心.结合能和能隙分析表明C₂₀H₂₀的中心位置是Ni原子热力学和动力学最稳定的位置.成键分析表明：Ni原子位于C₂₀H₂₀中心时，和C原子之间几乎没有相互作用，保持自己的孤立状态.电磁分析表明：原子磁矩为2关键词： 20H₂₀')" href="#">C₂₀H₂₀ 20H₂₀')" href="#">Ni@C₂₀H₂₀ 几何结构 成键 电磁性质 密度泛函理论

Density functional calculations on the structure, bonding and magnetic properties of the transition metal atom doped endohedral fullerene Ni@C20H20

The generalized gradient approximation （GGA） based on density functional theory（DFT）is used to analyze the structure, bonding and magnetic properties of the transition metal atom doped endohedral fullerene Ni@C₂₀H₂₀. The geometric optimization shows that the Ni atoms situated at the three possible positions off the cage center are all drawn back to the cage center. The binding energy and the energy gap calculations tell us that the cage center is the most thermodynamically and dynamically stable site for the Ni atom. It is discovered from the bonding analysis that the interaction between Ni and the cage could be neglected and the Ni atom keeps its atomic character. The electronic and magnetic properties reveal that the Ni atom with 2μ_B magnetic moments has no magnetism, while the cage with no magnetism still has no magnetic moment, mainly due to the zero electron transference between the Ni and the cage.