Fe掺杂碳纳米管吸附Al原子的第一性原理研究

发布时间：2018-11-23 11:29

【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。
[Abstract]:The adsorption behavior of Al atoms on intrinsic (5? 5) and Fe doped (5? 5) carbon nanotubes was studied by first principles. The adsorption energy, band structure and charge distribution of Al adsorbed by carbon nanotubes before and after Fe doping were studied. The results show that doped Fe can enhance the adsorption energy of Al on the surface of (5 ~ 5) CNTs and increase the charge transfer between Al and CNTs. This is mainly due to the formation of covalent bonding between Fe atoms and Al atoms after doping with Fe atoms and the conversion from physical adsorption to chemisorption between Al and carbon nanotubes. This kind of doping is expected to improve the interface electrical contact properties of Al-based carbon nanotube composites.
【作者单位】：华北理工大学机械工程学院;华北理工大学理学院;
【基金】：国家自然科学基金资助项目(51172062,51472074) 河北省引进海外高层次人才“百人计划”资助项目(E2012100005)~~
【分类号】：O469

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