摘要
碳纳米管独特的一维结构和强烈的卷曲效应为外来原子提供了理想的嵌入通道。本文全面总结了近年来我们对直径仅为4A的三种单壁碳纳米管嵌锂特性的密度泛函研究工作。我们具体讨论了体系嵌锂后的结构、能量、电子、电化学等特性。由于这些超小直径的碳纳米管最初合成于沸石晶体的纳米管道,我们也讨论了碳纳米管?沸石晶体复合体系的嵌锂特性。另外,我们还研究了由(5,0)和(14,0)碳纳米管组成的双壁碳纳米管体系的嵌锂特性。我们的理论计算表明,超小直径碳纳米管及相关结构作为锂离子电池负极材料具有很好的应用前景。
The unique one-dimensional structure and strong curvature effect of carbon nanotubes offer interesting channels for chemical doping. In this article, we summarize our recent density functional calculations on Li intercalation in three kinds of carbon nanotubes with a diameter of about 4 A. We will discuss the structural, energetic, electronic and electrochemical properties of the intercalated systems. As these 4 A nanotubes were originally fabricated inside the zeolite channels, our theoretical investigation is extended to the carbon nanotubes-zeolite complex. In addition, we will discuss Li doping in a related structure where the smaller （5, 0） tube is confined inside a larger （14, 0） tube to form a double-walled carbon nanotube. The theoretical calculations suggest that the 4 A carbon nanotubes and related structures could be very promising candidates for Li-ion battery applications.
出处
《物理学进展》
CSCD
北大核心
2012年第4期165-177,共13页
Progress In Physics
基金
supported by the National Natural Science Foundation(Grant No.10504025 and 51172167)
the Program for New Century Excellent Talents in University
关键词
碳纳米管
锂嵌入
锂离子电池
电子特性
电化学特性
密度泛函计算
carbon nanotubes
Li intercalation
Li-ion battery
electronic properties
electrochemicalproperties
density functional calculations
