由锐钛矿(101)片卷曲成单壁纳米管的紧束缚密度泛函理论研究

引用本文: 刘昊, 林梦海, 谭凯. 由锐钛矿(101)片卷曲成单壁纳米管的紧束缚密度泛函理论研究[J]. 物理化学学报, 2012, 28(08): 1843-1848. doi: 10.3866/PKU.WHXB201205291 shu

Citation: LIU Hao, LIN Meng-Hai, TAN Kai. A Tight-Binding Density Functional Theory Study on Single-Walled Nanotubes from Anatase TiO₂ (101) Sheets[J]. Acta Physico-Chimica Sinica, 2012, 28(08): 1843-1848. doi: 10.3866/PKU.WHXB201205291 shu

由锐钛矿(101)片卷曲成单壁纳米管的紧束缚密度泛函理论研究

基金项目:
国家自然科学基金(20873107) (20873107)

国家重点基础研究发展规划项目(973) (2011CB808504)资助 (973) (2011CB808504)

摘要:

通过卷曲二维锐钛矿(101)周期性单层片(sheets)构造了一系列不同手性((n,0), (0,m), (n,m))的一维单壁TiO₂纳米管. 用周期性紧束缚密度泛函理论(DFTB)方法计算并比较了不同管径和手性的TiO₂纳米管在几何结构、电子性质等方面的差别. 结果表明: 除了(6,0)管, 其余纳米管随着管径的增大, 应变能和能隙减小. 而在管径相同的情况下, 不同手性的(n,m)纳米管的应变能随着n/m的增加呈现先增大后减小的趋势, 能隙变化不大.

关键词:

English

A Tight-Binding Density Functional Theory Study on Single-Walled Nanotubes from Anatase TiO₂ (101) Sheets

1.
State Key Laboratory of Physical Chemistry of Solid Surfaces & Fujian Provincial Key Labo-ratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical En-gineering, Xiamen University, Xiamen 361005, Fujian Province, P. R. China
Received Date: 13 March 2012
Available Online: 10 July 2012
Fund Project:
国家自然科学基金(20873107)

国家重点基础研究发展规划项目(973) (2011CB808504)资助

Abstract:

A series of chiral anatase (101) nanotubes (NT), which we refer to as (n,0), (0,m), and (n,m), can be formed by rolling up two-dimensional periodic anatase TiO₂ (101) single layer sheets. Optimized parameters of the atomic and electronic structures of these nanotubes have been calculated using a tight-binding density functional theory method (DFTB). Their band gaps (E_g) and strain energies (E_s) have been analyzed as functions of NT diameter. Except for (6,0), the strain energy and the band gap of all the nanotubes of various chirality decrease as the diameter increases. We also find that the strain energy increases first and then decreases rather than varying monotonically with almost constant band gap when n/m ranges from zero to infinitely large.

Key words:

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1.
沈阳化工大学材料科学与工程学院沈阳 110142

由锐钛矿(101)片卷曲成单壁纳米管的紧束缚密度泛函理论研究

English

A Tight-Binding Density Functional Theory Study on Single-Walled Nanotubes from Anatase TiO₂ (101) Sheets

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南：你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

由锐钛矿(101)片卷曲成单壁纳米管的紧束缚密度泛函理论研究

English

A Tight-Binding Density Functional Theory Study on Single-Walled Nanotubes from Anatase TiO2 (101) Sheets

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

A Tight-Binding Density Functional Theory Study on Single-Walled Nanotubes from Anatase TiO₂ (101) Sheets

CCS Chemistry：颜徐州、鲍哲南：你的皮肤可能是一片SPMs