(1. 華北理工大學 機械工程學院，唐山 063009；
2. 華北理工大學 理學院，唐山 063009)
摘 要: 采用第一性原理對Al原子在本征(5,5)型及Fe摻雜(5,5)型碳納米管的吸附行為進行研究，研究摻雜Fe前后碳納米管吸附Al的吸附能、能帶結構和電荷分布情況。計算結果表明：摻雜Fe能夠增強Al在(5,5)型碳納米管表面的吸附能，提高Al與碳納米管之間的電荷轉移。這主要是因為摻雜Fe原子后，F(xiàn)e原子與Al原子之間形成共價鍵結合，Al與碳納米管之間由物理吸附轉變?yōu)榛瘜W吸附。此類摻雜有望改善Al基碳納米管復合材料界面的電接觸性能。
關鍵字: 碳納米管；第一性原理；Fe摻雜；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
