| 基于第一性原理研究单壁碳纳米管的力学性质 |
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| 引用本文： | 张立云,顾学文,宋荣利,张娜. 基于第一性原理研究单壁碳纳米管的力学性质[J]. 计算物理, 2011, 28(5): 781-785 |
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| 作者姓名： | 张立云 顾学文 宋荣利 张娜 |
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| 作者单位： | 军事交通学院基础部,天津,300161 |
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| 摘 要： | 用基于第一性原理的Crysta103软件中的Hartree-Fock近似和密度泛函与Hartree-Fock混合近似两种方法计算一系列碳纳米管的杨氏模量,对两种近似方法的计算结果进行比较.Hatree-Fock近似计算的杨氏模量与实验和其它理论结果符合较好；密度泛函和Hartree-Fock混合近似计算的杨氏模量偏小,...
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| 关 键 词： | 单壁碳纳米管 石墨平面基矢长度a 杨氏模量Y |
Ab-initio Study on Elastic Properties of Single Wall Carbon Nanotubes |
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| ZHANG Liyun,GU Xuewen,SONG Rongli,ZHANG Na. Ab-initio Study on Elastic Properties of Single Wall Carbon Nanotubes[J]. Chinese Journal of Computational Physics, 2011, 28(5): 781-785 |
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| Authors: | ZHANG Liyun GU Xuewen SONG Rongli ZHANG Na |
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| Affiliation: | ZHANG Liyun,GU Xuewen,SONG Rongli,ZHANG Na(Basic Department of Military Ttansportation College,Tianjin 300161) |
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| Abstract: | Hartree-Fock and hybrid DFT and Hartree-Fock methods are used to calculate Young modulus of carbon nanotubes on the basis of ab-initio theory with program Crystal03.Calculated result with Hartree-Fock approximation agrees with other theoretical and experimental ones.Result with hybrid DFT and Hartree-Fock is smaller.Young's modulus of C nanotube depends on geometric structure and electronic structure as well. |
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| Keywords: | single wall carbon nanotube basis set of nanotubes Young modulus |
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