C60与石墨烯复合材料性能的理论研究

Theoretical Study of C60/ Graphene Hybrid Material

采用基于密度泛函理论的第一性原理,计算了C60与石墨烯两种可能的复合材料的电子结构,分析了复合材料的能带结构、电子态密度和Hirshefeld电荷转移.计算结果显示,复合材料表现出导体性质.

The electronic structures of two kinds of C60/ graphene hybrid materials were calculated using first principle method based on the density functional theory.And the structure change,band structure,density of states and the Hirshefeld charge transfer were analyzed.It was found that the C60/ graphene hybrid materials are metal.