Matlab编程的Hückel分子轨道法计算研究掺杂纳米碳管的化学反应性（英文）  

Study of Chemical Reactivity of Doped Carbon Nanotubes by Simple Hückel Molecular Orbital Calculations with Matlab Programming

作　　者：杨龙飞 张业新[2] 都时禹 

机构地区：[1]上海大学材料科学与工程学院,上海200072 [2]中国科学院宁波材料技术与工程研究所,浙江宁波315201

出　　处：《计算物理》2017年第6期685-696,共12页Chinese Journal of Computational Physics

基　　金：Supported by the National Natural Science Foundation of China(No.51422212 and 21307142);Ningbo Science and Technology Bureau(No.2015A610248,2015B11003);Zhejiang Provincial Natural Science Foundation of China(LR16B030001);C.Wong Education Foundation(rczx0800);Chinese Academy of Science(QYZDB-SSW-JSC037,ZDRW-CN-2016-1)

摘　　要：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 Matlab program was self-developed for simple Hückel molecular orbital calculations,with which carbon nanotubes of CNT（5,5） doped with vacancy,Stone-Wales defect,N and B atoms were analyzed.Calculatedπ-electron density and frontier molecular orbitals（HOMO and LUMO）provide a basis to study chemical reactivity of CNTs.Homogenous distributions ofπ-electron,HOMO and LUMO are broken by dopants with different electronic character.Furthermore,dopants and/or nearby carbon atoms contribute more in HOMO or LUMO,behaving nucleophile or electrophile in different reactions,respectively.Calculated HOMO-LUMO gaps reflect electrical conductivity of doped CNTs well.Calculated results are in agreement with experimental and theoretical results reported elsewhere.

关 键 词：碳纳米管 掺杂 Hückel分子轨道理论 MATLAB编程 

分 类 号：TB321[一般工业技术—材料科学与工程]