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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。
Study on the Effect of Defects on Al Atom Adsorbed by Carbon Nanotubes Using First Principle. The results show that adsorption of Al atom on 51DB vacancies increases nearly 3-fold compared with that of intact carbon nanotubes, and the stability of the system increases by 120%, but the charge transfer does not increase. The topological defect is seven Adsorption of Al atoms at the ring center increased the adsorption energy by 37%, the stability of the system by 19% and the charge transfer by 45%. Therefore, the use of defective carbon nanotubes can improve the tensile strength and electrical contact properties of Al-based carbon nanotube composites.