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| The adsorption of Cu atoms on B(N) doped carbon nanotubes: The first principles study |
| Received:July 06, 2016 Revised:July 21, 2016 |
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| DOI： |
| KeyWord:carbon nanotube; first principles; B(N) doping; Cu adsorption |
| Author | Institution |
| Dai Li-feng |
华北理工大学 机械工程学院 |
| Gong Liang |
华北理工大学 机械工程学院 |
| Liu Tao |
华北理工大学 理学院 |
| An Li-bao |
华北理工大学 机械工程学院 |
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| Abstract: |
| Cu-based carbon nanotube (CNT) composites is one of the directions in developing Cu-based composite materials in the future. However, adsorption energy of Cu atoms on CNTs is low and charge transfer between them is weak, which limit the application of Cu-based CNT composites. In this paper, the first principles theory was applied to investigate the adsorption of Cu atoms on pure, B-doped, and N-doped (5,5) CNTs. The results show that doping B and N can both increase adsorption energy of Cu atoms on (5,5) CNTs. B doping forms a structure lack of electrons and enhances the ionic bond between Cu and CNTs. While N doping forms a structure with extra electrons and makes the covalent bond stronger between Cu and CNTs. In particular, B doping augments charge transfer between Cu and CNTs. B and N doping could be beneficial to improving the electrical contact at the interface of CNT-reinforced Cu matrix composites. |
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