SW缺陷石墨烯铝原子吸附能的第一性原理研究  

First-principles Study on the Adsorption of AI Atom on Graphene with SW Defects

作　　者：姚向卫[1] 李德昌[2] 

机构地区：[1]西安电子科技大学技术物理学院,陕西西安710071 [2]西安电子科技大学理学院,陕西西安710071

出　　处：《纳米科技》2010年第4期2-5,共4页

摘　　要：基于密度泛函理论（DFT）和广义梯度近似（GGA），对SW（Stone--Wales）陷石墨烯的结构和吸附能进行了研究，计算了石墨烯吸附Al原子前后的能带结构，态密度和吸附能，计算结果表明，掺杂SW缺陷有利于石墨烯和具有自由电子的金属原子的吸附结合，与未掺杂时对比，掺杂SW缺陷可显著提高石墨烯片的吸附能。The structure and adsorption energies of SW defects in graphene have been studied based on density functional theory （DFT） and generalized gradient approximation （GGA）. The band structure, density of state before and after the adsorption of A1 atom on grapheme, and adsorption energies were calculated. The results show that SW defects in doped graphene are conducive to the adsorption of metal atoms with free electrons, and significantly increase the adsorption energy.

关 键 词：密度泛函理论 石墨烯片 SW缺陷 原子吸附 

分 类 号：TB34[一般工业技术—材料科学与工程]