含缺陷碳纳米管吸附Al原子的第一性原理研究

发布时间：2018-11-23 06:26

【摘要】：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。
[Abstract]:The effect of defects on the adsorption of Al atoms by carbon nanotubes was investigated by first principles. The results show that the adsorption energy of Al atom at the vacancy of 51DB is increased by nearly 3 times, the stability of the system is increased by 120 times, but the charge transfer is not increased compared with the adsorption of Al atom by carbon nanotubes. When the Al atom is adsorbed at the center of the seven-member ring of topological defects, the adsorption energy increases by 37%, the stability of the system increases by 19 and the charge transfer amount increases by 45%. Therefore, the interfacial tensile strength and electrical contact properties of Al based carbon nanotube composites can be improved by using defective carbon nanotubes.
【作者单位】：华北理工大学机械工程学院;
【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】：TB383.1;O647.3

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