【摘要】：利用第一性原理研究缺陷對(duì)碳納米管吸附Al原子的影響。結(jié)果表明,與完整碳納米管吸附Al原子相比,51DB缺陷空位處吸附Al原子時(shí),吸附能增大近3倍,體系穩(wěn)定性提高了120%,但電荷轉(zhuǎn)移量沒(méi)有提高;拓?fù)淙毕萜咴h(huán)中心處吸附Al原子時(shí),吸附能增加37%,體系穩(wěn)定性提高了19%,電荷轉(zhuǎn)移量提高了45%。因此,采用含缺陷碳納米管可以改善Al基碳納米管復(fù)合材料界面結(jié)合的抗拉強(qiáng)度和電接觸性能。
[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.
【作者單位】： 華北理工大學(xué)機(jī)械工程學(xué)院;
【基金】：國(guó)家自然科學(xué)基金資助項(xiàng)目(51172062,51472074) 河北省引進(jìn)海外高層次人才“百人計(jì)劃”資助項(xiàng)目(E2012100005)
【分類(lèi)號(hào)】：TB383.1;O647.3

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