B(N)掺杂碳纳米管吸附Cu原子的第一性原理研究

摘要

利用第一性原理研究了Cu原子与纯(5,5)型碳纳米管、掺B(5,5)型碳纳米管、掺N(5,5)型碳纳米管的吸附作用.结果表明,掺杂B(N)增强了Cu原子在碳纳米管表面的吸附能,其中掺B形成缺电子结构,提高了Cu原子与碳纳米管之间的离子性键结合,掺N形成多电子结构,提高了Cu原子与碳纳米管之间的共价性键结合,特别是掺B改善了Cu原子与碳纳米管之间的电荷转移.此类掺杂有助于改善Cu基碳纳米管复合材料界面的电接触特性.%The First Principles Theory was applied to investigate adsorption of Cu atoms on pure,Bdoped,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 improve electrical contact at the interface of CNT-reinforced Cu matrix composites.