含缺陷碳纳米管吸附Al原子的第一性原理研究

代利峰; 安立宝

doi:10.15980/j.tzzz.2017.03.029

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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
2017年37卷第3期页码：340-344
纸质出版日期： 2017 ，
DOI： 10.15980/j.tzzz.2017.03.029

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[1]代利峰,安立宝.含缺陷碳纳米管吸附Al原子的第一性原理研究[J].特种铸造及有色合金,2017,37(03):340-344.

Dai Lifeng, An Libao. The First Principles Investigation on the Adsorption of Al Atoms on Carbon Nanotubes With Defect[J]. Special Casting & Nonferrous Alloys, 2017,37(3):340-344.
[1]代利峰,安立宝.含缺陷碳纳米管吸附Al原子的第一性原理研究[J].特种铸造及有色合金,2017,37(03):340-344. DOI： 10.15980/j.tzzz.2017.03.029.

Dai Lifeng, An Libao. The First Principles Investigation on the Adsorption of Al Atoms on Carbon Nanotubes With Defect[J]. Special Casting & Nonferrous Alloys, 2017,37(3):340-344. DOI： 10.15980/j.tzzz.2017.03.029.

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 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.