兰州大学机构库 >物理科学与技术学院
无限长单壁碳纳米管的拓扑分析
Alternative TitleTopology Analysis for Infinite Single-Walled Carbon Nanotubes
张绍政
Thesis Advisor徐灿
2014-05-30
Degree Grantor兰州大学
Place of Conferral兰州
Degree Name硕士
Keyword碳纳米管 密度泛函理论 电子结构 阻尼震荡 超晶胞 直径
Abstract晶体中存在的波用布洛赫波函数来描述,特点是平面波函数乘以周期函数。在处理原子间相互作用时,平面波量化计算软件使用的是平面波,而定域波函数量化计算软件使用的是原子间轨道波函数。因此,使用定域波函数的量化计算软件对晶体的处理会有不同。它采用扩展用户定义初级晶胞或超晶胞成超长分子来获取体系波函数,但仅输出用户定义区域的波函数。无法完全重现布洛赫波函数,但可以在特定区域近似重现布洛赫波函数。本文将手性指数为(3,3)的扶手型单壁碳纳米管作为研究对象,来提出一种使用定域波函数量化计算软件计算晶体时重现布洛赫波函数的方法。 碳纳米管是一种管状的结构,具有很大的长径比和比表面积,因此碳纳米管拥有其它材料所没有的特殊性质。从诞生就受到人们的密切关注,至今也是研究热点。经过二十多年对单壁碳纳米管的研究,知道了单壁碳纳米管的宏观性质是与直径有密切联系的。要弄清楚这种密切联系的因由,就必须从单壁碳纳米管的电子结构着手分析,研究直径与电子结构的关系。 研究工作依次按照下面的顺序进行: (一)超晶胞内研究区域对晶体性质的影响 (二)超晶胞内初级晶胞数目对晶体性质的影响 (三)单壁碳纳米管的管径对其电子结构的影响
Other AbstractIn dealing with the interactions of atoms, plane-wave quantum chemistry calculating softwaves use plane wave functions, while localized-wave quantum chemistry calculating softwaves use localized wave functions. Therefore, using localized wave functions to handle the crystal must be different from plane wave functions. Localized-wave quantum chemistry calculating softwaves extend user-defined primary cell or supercell to a very large molecules to get whole wave functions, however, it only outputs atomic orbital wave functions in user-defined area. Outputing wave function can not reproduce Bloch wave functions, but we can reproduce Bloch wave functions in a specific area. Research works are carried out sequentially in the following order: (a)research the effect of analyzing supercell region on properties for the crystal. (b)research the effect of cell’s number on properties for the crystal. (c)research diameters’ effect on properties for single-walled carbon nanotubes.
URL查看原文
Language中文
Document Type学位论文
Identifierhttps://ir.lzu.edu.cn/handle/262010/229213
Collection物理科学与技术学院
Recommended Citation
GB/T 7714
张绍政. 无限长单壁碳纳米管的拓扑分析[D]. 兰州. 兰州大学,2014.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Altmetrics Score
Google Scholar
Similar articles in Google Scholar
[张绍政]'s Articles
Baidu academic
Similar articles in Baidu academic
[张绍政]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[张绍政]'s Articles
Terms of Use
No data!
Social Bookmark/Share
No comment.
Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.