含缺陷碳纳米管吸附Al原子的第一性原理研究

The First Principles Investigation on the Adsorption of Al Atoms on Carbon Nanotubes With Defect

利用第一性原理研究缺陷对碳纳米管吸附Al原子的影响。结果表明,与完整碳纳米管吸附Al原子相比,51DB缺陷空位处吸附Al原子时,吸附能增大近3倍,体系稳定性提高了120%,但电荷转移量没有提高;拓扑缺陷七元环中心处吸附Al原子时,吸附能增加37%,体系稳定性提高了19%,电荷转移量提高了45%。因此,采用含缺陷碳纳米管可以改善Al基碳纳米管复合材料界面结合的抗拉强度和电接触性能。

The first principles theory was applied to investigate effects of carbon nanotubes with defects（CNTs）on the adsorption of Al atoms.The results show that,compared with the adsorption of an Al atom on a CNT without defects,when an Al atom is adsorbed at the vacancy of a 51 DB defect,the adsorption energy is increased by near three times,and the system stability is increased by 120%,however,the charge transfer has not been improved.When an Al atom is adsorbed at the center of the sevenmembered C ring containing a topological defect,the adsorption energy is increased by 37%,and the system stability is increased by 19%.Meanwhile,charge transfer is increased by 45%.Therefore,mechanical strength and electrical contact performance at the interface of Al and CNTs of Al-based CNT composites can be improved by using CNTs with defects.