扶手椅型石墨烯纳米带吸附镍、铜原子链的电子结构

Electronic Structures of Ni and Cu Monatomic Chains Adsorbed Armchair Graphene Nanoribbons

采用基于密度泛函理论的第一性原理方法,研究了扶手椅型石墨烯纳米带吸附3d过渡金属磁性Ni和非磁性Cu单原子链的结构、电子性质和磁性。吸附体系经过弛豫后,不同宽度纳米带吸附单原子链的稳定结构是不同的。Ni比Cu原子链在石墨烯纳米带表面的吸附更为稳定。原子链吸附在纳米带的边缘洞位(即5AG-1、6AG-1和7AG-1位置)时较为稳定,且稳定程度随着纳米带宽度的增加而增加。原子链和石墨烯纳米带的相互作用使得Ni单原子链吸附体系的磁矩为零。Cu原子链吸附5AG-1的复合体系具有磁性。Ni原子链的吸附体系呈现出带隙较小的半导体性质,而Cu原子链的吸附体系全都表现出金属性质。

The structural,electronic and magnetic properties of 3d transition metal Ni and Cu monatomic chains adsorbed armchair graphene nanoribbons（ AGNR） were systemically investigated using firstprinciples calculations. For the relaxed geometry structure,the Ni chain adsorbed AGNR is more stable than that of Cu atomic chain. The adsorption systems are relatively stable for the atomic chain on the edge hollow position of nanoribbons（ 5AG-1,6AG-1,7AG-1）. The stability of adsorption systems increases with the increase of the width of nanoribbons. There has magnetic quenching phenomenon and zero magnetic moment for the Ni adsorbed AGNR systems. There are a little magnetic for the Cu monatomic chains adsorption on 5AG-1. All the Ni monatomic chains adsorbed AGNR have semiconductor character with reduced band gap. But it is different for the nonmagnetic Cu monatomic chains,the Cu chains adsorbed AGNR have metallic character.