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首页> 外文期刊>Physica, B. Condensed Matter >Influence of 3d transition metals (Fe, Co) on the structural, electrical and magnetic properties of C_(60) nano-cage
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Influence of 3d transition metals (Fe, Co) on the structural, electrical and magnetic properties of C_(60) nano-cage

机译：3d过渡金属（Fe，Co）对C_（60）纳米笼的结构，电和磁性能的影响

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摘要

Total energy calculations of C_(60) nano-cage doped with transition metals (TM=Fe and Co atoms) endohedrally, exohedrally, and substitutionally were performed using the density functional theory with the generalized gradient approximation along five radial paths inside and outside of the fullerene. The full geometry optimization near the minimum of the binding energy curves shows that the most stable position of the Fe atom in the TM@C_(60) system is below the carbon atom, while that of the Co atom is below the middle of the double bond between the carbon atoms. Also the most stable position of both TM atoms in TM: C_(60) systems is above the double bond. Results reveal that for all examined structures, the Co atom has larger binding energy than that of Fe atom. It is also found that for all complexes additional peaks contributed by TM-3d, 4s and 4p states appear in the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) gap of the host cluster. The mid-gap states are mainly due to the hybridization between TM-3d, 4s and 4p orbitals and the cage π orbitals. Because of the interaction between the TM atom and the fullerene cage, the charge depletion of TM-4s orbital to TM-3d and 4p orbitals occurs and the magnetic moment of the incorporated TM atom reduces in all cases. Furthermore, the Mulliken charge population analysis shows that overall charge transfer occurs from the TM atom to the cage.
机译：使用密度泛函理论，沿梯度分布的内，外五个径向路径，采用广义梯度近似，对掺有过渡金属（TM = Fe和Co原子）的过渡金属（TM = Fe和Co原子）掺杂的C_（60）纳米笼的总能量计算。富勒烯。结合能曲线的最小值附近的完整几何优化表明，TM @ C_（60）系统中Fe原子的最稳定位置在碳原子以下，而Co原子的最稳定位置在双键中间以下碳原子之间的键。同样，TM：C_（60）系统中两个TM原子的最稳定位置在双键上方。结果表明，对于所有检查的结构，Co原子具有比Fe原子更大的结合能。还发现，对于所有复合物，由TM-3d，4s和4p状态贡献的其他峰出现在宿主簇的最高占据分子轨道（HOMO）和最低未占据分子轨道（LUMO）间隙中。中间能隙状态主要是由于TM-3d，4s和4p轨道与笼型π轨道之间的杂交。由于TM原子和富勒烯笼之间的相互作用，TM-4s轨道的电荷耗尽到TM-3d和4p轨道，并且在所有情况下，引入的TM原子的磁矩都减小了。此外，Mulliken电荷总体分析表明，总电荷从TM原子转移到笼中。

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