【作者】 王晓； 李彦；

【Author】 Xiao Wang;Yan Li;College of Chemistry and Molecular Engineering,Peking University;

【机构】 北京大学化学与分子工程学院；

【摘要】 碳纳米管和石墨烯具有独特的力学、电学等性质,基于两者的复合体系也在实验中展现出了一些特性,因此碳纳米管与石墨烯相互作用的研究非常有必要。本文首次开展了基于第一性原理的单壁碳纳米管(SWNTs)与石墨烯相互作用的理论研究。随着SWNTs直径的增加,SWNTs和单、双层石墨烯的形变都会随着SWNTs直径的增加而增加,这意味着SWNTs与石墨烯的相互作用随着SWNTs直径的增加而增强。在双层石墨烯中,底层的石墨烯会削弱SWNTs与上层石墨烯之间的相互作用。扶手椅型单壁碳纳米管与双层石墨烯相互作用更强,而锯齿型单壁碳纳米管与单层石墨烯相互作用更强。这种差别主要与SWNTs、石墨烯本身的力学性能有关[1]。通过研究SWNTs的能带结构,SWNTs的Eii在石墨烯的π-π相互作用下会发生红移,并且大直径的SWNTs的红移更明显。这也与文献实验结论一致[2]。更多还原

【Abstract】 We have investigated the interaction between single-walled carbon nanotubes(SWNTs) and graphene with first-principle calculation. Both SWNTs and single-layer graphene(SLG) or bi-layer graphene(BLG) display a more severe deformation with the increase of SWNT diameter, which imply a stronger interaction between SWNTs and graphene with the diameter of SWNTs. Besides, in bi-layer graphene, the bottom-layer graphene will weaken the interaction between SWNTs and the upper-layer graphene. Zigzag SWNTs have a preference for SLG, while armchair SWNTs have a preference for BLG, which can be interpreted by the mechanical property of SWNTs and graphene. Red shift of van hove singularity exists in the density of states of SWNTs, which implies the red shift of Eii. The shift is more obvious for larger-diameter SWNT but still weaker than SWNT bundle.更多还原