CAJ | 학술논문

采用AM1方法，本文系统地研究了扶手椅型单壁碳纳米管（C-NTs），BN杂化碳纳米管（BC2N—NTs）和全BN纳米管（BN—NTs）的结构，热力学稳定性，电离势（IP），电子亲和势（EA），最低非占据轨道（LUM0）和最高占据轨道（HOMO）的能级差（Eg）及张力等性质．计算结果表明：当n值一定时，（n,n）C-NTs（n=3，4，5，6）的直径最大，BN—NTs的直径最小；（n，n）C-NTs和BC2N—NTs的Eg（HOMO—LUM0）和n的数值有关系；而（n，n）BN—NTs的Eg（HO—MO—LUMO）和n值关系不大．POAV分析表明了，不同的杂化原子对组成纳米管原子的杂化方式和纳米管的张力有不同的贡献．
채용AM1방법，본문계통지연구료부수의형단벽탄납미관（C-NTs），BN잡화탄납미관（BC2N—NTs）화전BN납미관（BN—NTs）적결구，열역학은정성，전리세（IP），전자친화세（EA），최저비점거궤도（LUM0）화최고점거궤도（HOMO）적능급차（Eg）급장력등성질．계산결과표명：당n치일정시，（n,n）C-NTs（n=3，4，5，6）적직경최대，BN—NTs적직경최소；（n，n）C-NTs화BC2N—NTs적Eg（HOMO—LUM0）화n적수치유관계；이（n，n）BN—NTs적Eg（HO—MO—LUMO）화n치관계불대．POAV분석표명료，불동적잡화원자대조성납미관원자적잡화방식화납미관적장력유불동적공헌．
A systematic theoretical investigation on the single-walled C-NTs, BC2N-NTs and BN- NTs of (n, n) (n=3, 4, 5, 6) has been performed using the AM1 semiempirical method. The structures, stabilities, ionization potentials (IP), affinity potentials (AP), HOMO-LUMO energy gaps (Eg), and the strains have been studied. The calculation results show that the diameter of C-NT becomes slightly larger than that of the BC2 N-NT and BN-NT, and the diameter of BN-NT is the smallest one. comparing to that of the C-NTs and BC2N-NTs, the HOMO-LUMO gap Eg of pure BN-NTs is independently of their diameters. Since BC~N-NTs or BN-NTs are made of the three (B, C and N) or two (B and N) kind of atoms, POAV analysis suggest that each of them have their own contributions to rehybridizations and strains.