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使用Matlab自编简单Hückel分子轨道法(SHMO)计算程序,分析空位、Stone-Wales缺陷位、N和B原子掺杂的CNT(5,5)碳纳米管,计算π电子密度和前线分子轨道(HOMO和LUMO)为研究掺杂相对碳纳米管的化学反应性提供依据.具有不同电特性的掺杂相打破了碳纳米管的π电子、HOMO和LUMO的均衡分布.掺杂相和/或邻近的碳原子为HOMO或LUMO贡献了较其它原子更大的轨道系数,在不同的化学反应中表现出良好的亲核性或亲电性.此外,HOMO-LUMO能量差很好地反映了掺杂纳米碳管的导电性.计算结果与已报道的实验和理论结果吻合良好.
A simple Hückel molecular orbit (SHMO) program was used to analyze vacancies, Stone-Wales defect sites, and CNTs (5,5) doped with N and B atoms. The π electron density and frontier molecular orbital HOMO, and LUMO) provide a basis for studying the chemical reactivity of doped carbon nanotubes.Doping phases with different electrical properties break the equilibrium distribution of π-electrons, HOMO and LUMO of carbon nanotubes.The doping phase and / or the vicinity Of the carbon atoms of HOMO or LUMO contributed more than other atoms orbital coefficients in different chemical reactions showed good nucleophilic or electrophilic properties.In addition, HOMO-LUMO energy difference well reflects the doping The results show that the calculated results are in good agreement with the reported experimental and theoretical results.