| 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 |
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| 引用本文： | 杨龙飞,张业新,都时禹.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[J].计算物理,2017,34(6):685-696. |
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| 作者姓名： | 杨龙飞 张业新 都时禹 |
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| 作者单位： | 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 |
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| 基金项目： | 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) |
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| 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.
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| 关 键 词： | 碳纳米管 掺杂 Hückel分子轨道理论 Matlab编程 |
| 收稿时间： | 2016-10-09 |
| 修稿时间： | 2016-12-22 |
Study of Chemical Reactivity of Doped Carbon Nanotubes by Simple Hückel Molecular Orbital Calculations with Matlab Programming |
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| YANG Longfei,ZHANG Yexin,DU Shiyu.Study of Chemical Reactivity of Doped Carbon Nanotubes by Simple Hückel Molecular Orbital Calculations with Matlab Programming[J].Chinese Journal of Computational Physics,2017,34(6):685-696. |
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| Authors: | YANG Longfei ZHANG Yexin DU Shiyu |
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| Institution: | 1. School of Materials Science and Engineering, Shanghai University, Shanghai 200072, China;2. Institute of New Energy Technology, Ningbo Institute of Material Technology & Engineering, Chinese Academy of Sciences, Ningbo 315201, China |
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| Abstract: | 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. Calculated π-electron density and frontier molecular orbitals (HOMO and LUMO) provide a basis to study chemical reactivity of CNTs. Homogenous distributions of π-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. |
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| Keywords: | carbon nanotubes doping Hückel molecular orbital theory Matlab programming |
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