基于第-性原理研究单壁碳纳米管的力学性质

计算物理 ›› 2011, Vol. 28 ›› Issue (5): 781-785.

基于第-性原理研究单壁碳纳米管的力学性质

张立云, 顾学文, 宋荣利, 张娜

军事交通学院基础部, 天津 300161

收稿日期:2010-09-10 修回日期:2011-02-22 出版日期:2011-09-25 发布日期:2011-09-25
作者简介:张立云(1979-),女,河北沙河,主要从事凝聚态物理研究,E-mail:z1y635@163.com

Ab-initio Study on Elastic Properties of Single Wall Carbon Nanotubes

ZHANG Liyun, GU Xuewen, SONG Rongli, ZHANG Na

Basic Department of Military Ttansportation College, Tianjin 300161

Received:2010-09-10 Revised:2011-02-22 Online:2011-09-25 Published:2011-09-25

摘要/Abstract

摘要： 用基于第-性原理的Crystal03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-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,两种方法都表明碳纳米管的杨氏模量与其几何结构(手性、管径)有关,也与电子结构有关.

关键词: 单壁碳纳米管, 石墨平面基矢长度α, 杨氏模量Y

Abstract: Hartree-Fock and hybrid DFT and Hartree-Fock methods am used to calculate Young modulus of carbon nanotubos 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.

Key words: single wall carbon nanotubo, basis set of nanotubes, Young modulus

中图分类号:

O484.2

张立云, 顾学文, 宋荣利, 张娜. 基于第-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.

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.