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本文采用基于密度泛函理论的第一性原理计算了金原子填充锯齿型石墨烯纳米带(ZGNRs)中双空位结构的电磁学特性.计算结果表明:边缘位置是金原子的最稳定掺杂位置,杂质原子的引入导致掺杂边缘的磁性被抑制,不过掺杂率足够大时,掺杂边缘的磁性反而恢复了.金掺杂纳米带的能带结构对掺杂率敏感:随着掺杂率的增大,掺杂纳米带分别表现半导体特性、半金属特性以及金属特性.本文的计算表明金原子掺杂可以调制ZGNR的磁性以及能带特性,为后续实验起指导作用,有利于推动石墨烯材料在自旋电子学方面的应用.
In this paper, based on the first principle of density functional theory, the electromagnetism of double-vacancy structure in gold-filled zigzag graphene nanoribbons (ZGNRs) was calculated. The calculated results show that the edge position is the most stable doping position of gold atoms , The introduction of impurity atoms led to the doping edge of the magnetic is inhibited, but the doping rate is large enough, the doping edge of the magnetic instead restored.Gold-doped nanoribbons band structure of the doping rate: with the doping The results show that the doping of nanoribbons shows the semiconducting properties, semimetal properties and metal properties respectively.The calculation results show that the doping of gold atoms can modulate the magnetic and energy banding properties of ZGNR, which can guide the subsequent experiments and promote the growth of graphite Application of Olefin Materials in Spintronics.