中文摘要：

基于密度泛函理论的第一性原理,计算了锰原子单空位掺杂锯齿型石墨烯纳米带6种不同位置时的电磁学特性.结果表明：锰原子掺杂石墨烯纳米带的能带结构对掺杂位置十分敏感.随着锰掺杂位置的变化,掺杂石墨烯纳米带分别表现出半导体性和金属性特征.锰原子掺杂石墨烯纳米带改变了原本的磁性特征,掺杂位置不同,结构磁性特点也不相同,掺杂位置在4号位置时,纳米带实现了由反铁磁态的锯齿型石墨烯纳米带向铁磁性的转化.锰原子掺杂锯齿型石墨烯纳米带可以调制其磁性和能带特性,为石墨烯纳米带在电磁学领域应用提供一定的理论依据.

英文摘要：

By using first principal based on density-functional theory,electronic properties and magnetic properties of zigzag graphene nanoribbons doped by Mn atom were investigated.The calculation demonstrate that the band structure of doped graphene nanoribbons is very sensitive to changes of manganese doping location.Mn-doped graphene nanoribbons,show semiconducting and metallic characteristics,respectively,with varying doping locations.Also the magnetic properties of ZGNR change.As the doping position is the 4 th position,Mn-doped ZGNR show ferromagnetism.The results have provided a theoretical basis for the application of graphene nanoribbons in electromagnetic field.