中文摘要：

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.

英文摘要：

Using first principle based on the density functional theory,we have studied the the electronic and magnetic properties of zigzag graphene nanoribbons（ZGNRs） doped by gold atoms in divacancy.Our calculations show that edge site is the most stable doping site for gold atom,and the magnetism of ZGNRs is inhibited by the introduction of impurities.However,in the case of large enough doping ratio,the magnetic moment of doped edge restores anomalously.The band structure characteristic of gold doped ZGNRs is sensitive to doping ratio.As the doping ratio increases,Au doped ZGNRs show semiconducting,half-metallic and metallic properties,respectively. Our calculations prove that gold atoms doped ZGNRs could modulate the magnetic and band structure character,guiding the follow-up experiments,and promoting the application of graphene in spintronics.