(1. 华北理工大学 机械工程学院，唐山 063009；
2. 华北理工大学 理学院，唐山 063009)
摘 要: 采用第一性原理对Al原子在本征(5,5)型及Fe掺杂(5,5)型碳纳米管的吸附行为进行研究，研究掺杂Fe前后碳纳米管吸附Al的吸附能、能带结构和电荷分布情况。计算结果表明：掺杂Fe能够增强Al在(5,5)型碳纳米管表面的吸附能，提高Al与碳纳米管之间的电荷转移。这主要是因为掺杂Fe原子后，Fe原子与Al原子之间形成共价键结合，Al与碳纳米管之间由物理吸附转变为化学吸附。此类掺杂有望改善Al基碳纳米管复合材料界面的电接触性能。
关键字: 碳纳米管；第一性原理；Fe掺杂；Al吸附
（1. College of Mechanical Engineering, North China University of Science and Technology, Tangshan 063009, China;
2. College of Sciences, North China University of Science and Technology, Tangshan 063009, China）
Abstract:The first principles theory was applied to investigate the adsorption behavior of Al on pristine and Fe-doped (5,5) CNTs. The computation results of adsorption energy, energy band structure, and charge distribution of the pristine and Fe-doped (5,5) CNTs reveal that doping Fe atoms increases adsorption energy of Al atoms on (5,5) CNTs and enhances the charge transfer between Al atoms and CNTs. The improvement is mainly due to the formation of covalent bonds between Fe and Al atoms, leading to a chemical adsorption between Al and CNTs instead of a physical one. Fe doping could be beneficial to improving electrical contact behavior of CNT-reinforced Al matrix composites.
Key words: carbon nanotube; first principles; Fe doping; Al adsorption
