摘要
基于 Hartree-Fock 和密度泛函理论(DFT)混合近似下的第一性原理计算,系列地研究了单壁碳纳米管(扶手椅管、锯齿管、手性管)和单壁氮化硼纳米管的杨氏模量、卷曲形变能以及电子能带结构.分析了单壁碳纳米管的管径、管型和能隙宽度对其杨氏模量理论计算值的影响,给出了纳米管管径和手性对卷曲形变能的影响.
Young modulus and strain energy of a series single wall carbon nanotubes and BN nanotubes were studied using ab-initio package CRYSTAL-03 within density-functional theory （DFT） approximation. It is found that Young modulus has correlation with diameter, chirality and energy gap of nanotubes. The result of strain energy was discussed and also reveals the correlation with diameter and chirality of nanotubes.
出处
《南开大学学报（自然科学版）》
CAS
CSCD
北大核心
2007年第3期21-26,共6页
Acta Scientiarum Naturalium Universitatis Nankaiensis
基金
国家自然科学基金(20474034)
