拉压变形对B(N)掺杂碳纳米管Al吸附性能的影响  

Effect of tension and compression deformation on adsorption properties between Al and carbon nanotubes with B(N) doping

作　　者：刘贵立[1] 宋媛媛[1] 姜艳[1] 周爽[1] 王天爽[1] 

机构地区：[1]沈阳工业大学建筑与土木工程学院,沈阳110870

出　　处：《沈阳工业大学学报》2016年第4期391-396,共6页Journal of Shenyang University of Technology

基　　金：国家自然科学基金资助项目(51371049)

摘　　要：为了研究(5,5)碳纳米管的B(N)环状掺杂效应,以及拉压变形对B(N)环状掺杂碳纳米管Al吸附性能的影响,采用基于密度泛函理论的平面波赝势和广义梯度近似方法,对B(N)环状掺杂碳纳米管Al吸附模型进行了几何优化,计算了B(N)环状掺杂碳纳米管的形成能,并确定了Al原子的最稳定吸附位置.结果表明,B(N)环状掺杂(5,5)碳纳米管的结构较为稳定.B(N)环状掺杂可以增加碳纳米管与Al之间的吸附能;一定范围内的拉伸和压缩变形则会降低碳纳米管与Al之间的大部分吸附能.In order to research the B（N） ring doping effect for （5, 5） carbon nanotubes （CNT） and the effect of tension and compression deformation on the adsorption properties between Al and CNT with B （N） ring doping, the geometry optimization for the Al adsorption model of CNT with B （N） ring doping was performed with both plane wave pseudo potential and generalized gradient approximation methods. In addition, the formation energy of CNT with B（N） ring doping was calculated, and the most stable adsorption positions of Al atoms were determined. The results reveal that the structure of （5, 5） CNT with B（N） ring doping is stable. Moreover, the B（N） ring doping can increase the adsorption energy between CNT and Al. However, the tensile and compression deformation within a certain range will reduce most adsorption energy between CNT and Al.

关 键 词：碳纳米管 第一性原理 掺杂 Al原子吸附 拉压变形 吸附能 密度泛函理论 几何优化 

分 类 号：TB383[一般工业技术—材料科学与工程]