石墨烯上吸附金原子团的电子结构性能研究

金属原子吸附于石墨烯上可以改善石墨烯的物理性能.本文采用第一性原理研究石墨烯上吸附不同数目,不同结构的金原子团.研究发现,比起单原子吸附,石墨烯表面更容易吸附多个金原子.线性型吸附结构的原子间相互作用大,吸附能比其他结构有所增加,电荷转移量大,体系更稳定.体系的磁性大小也与吸附结构相关,直线型吸附结构无磁性,且吸附结构越不对称,净磁矩越大.研究表明,吸附不同结构的Au原子团,可以改变石墨烯本身的能带结构,使其具有金属性或者半导体性的电子性能,具有广泛的应用领域.

Absorption of Aun clusters and the electronic properties of graphene

Metal clusters adsorbed on graphene can give rise to interesting physical properties. Using density-functional theory calculations, we investigate different configuration of Au, clusters adsorbed on perfect graphene. The results shows that graphene prefers to absorb more adatoms than single Au atom. It is found that the linear configuration proves to be more stable for larger absorption energy, more transform charge, and increased interaction. The influence of configuration for magnetism is greatly obvious. The more asymmetric system, the larger net magnetic moment. It is proved that the Au atoms absorbed on graphene can make the system become metal or semiconductor. It may become a potential way to further application of graphene.