| 密度泛函理论研究碳纳米管对苯、萘和蒽的吸附作用 |
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| 引用本文： | 邹海凤,孙涛,王一波.密度泛函理论研究碳纳米管对苯、萘和蒽的吸附作用[J].贵州科学,2010,28(2). |
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| 作者姓名： | 邹海凤 孙涛 王一波 |
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| 作者单位： | 贵州大学化学与化工学院贵州省高性能计算化学重点实验室 |
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| 基金项目： | 国家自然科学基金，贵州省科研条件特助经费项目 |
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| 摘 要： | 碳纳米管和苯、萘、蒽通过非键相互作用形成复合物。对碳纳米管与苯、萘、蒽相互作用的不同取向进行了研究,构建了PA、PB、TA和TB四种模型,应用PBE密度泛函方法,在DZP水平下对碳纳米管CNT200和苯、萘、蒽进行几何结构优化。计算结果表明PB构型相对最稳定,其相互作用能△E_(int)分别为-7.62、-10.78、-14.46kcal/mol,作用距离分别为3.30(?)、3.46(?)和3.46(?)。计算结果表明碳纳米管可以有效的吸附苯、萘和蒽。
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| 关 键 词： | 碳纳米管 苯 萘 蒽 分子间相互作用 密度泛函理论 |
Density Functional Theory Study on Absorption Interactions of Carbon Nanotube and Benzene, Naphthalene, Anthracene |
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| ZOU Hai-feng,SUN Tao,WANG Yi-bo.Density Functional Theory Study on Absorption Interactions of Carbon Nanotube and Benzene, Naphthalene, Anthracene[J].Guizhou Science,2010,28(2). |
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| Authors: | ZOU Hai-feng SUN Tao WANG Yi-bo |
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| Institution: | (College of Chemistry and Chemical Engineering; Guizhou University.Key Laboratory of Guizhou High Performance Computational Chemistry; Guiyang 550025; China); |
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| Abstract: | Carbon nanotube and benzene,naphthalene,anthacene form complexes respectively by non - bonding interaction.This paper has constructed four configurations of carbon nanotube and benzene,naphthalene,anthracene respectively.These intermolecular complexes are named PA,PB,TA and TB.The calculation results indicate that configuration PB is the most stable structure.With the lengths about 3.30(?),3.46(?) and 3.46(?) respectively, the total binding energies are - 7.62,- 10.78 and - 14.46kcal/mol respectively.All th... |
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| Keywords: | carbon nanotube benzene naphthalene anthracene intermolecular interaction density functional theory |
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