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

doi:10.3866/PKU.WHXB201205291

物理化学学报 >> 2012, Vol. 28 >> Issue (08): 1843-1848.doi: 10.3866/PKU.WHXB201205291

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

刘昊, 林梦海, 谭凯

厦门大学化学化工学院, 固体表面化学国家重点实验室, 福建省理论与计算化学重点实验室, 福建厦门 361005

收稿日期:2012-03-13 修回日期:2012-05-29 发布日期:2012-07-10
通讯作者: 谭凯 E-mail:ktan@xmu.edu.cn
基金资助:
国家自然科学基金(20873107)和国家重点基础研究发展规划项目(973) (2011CB808504)资助

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

LIU Hao, LIN Meng-Hai, TAN Kai

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:2012-03-13 Revised:2012-05-29 Published:2012-07-10
Contact: TAN Kai E-mail:ktan@xmu.edu.cn
Supported by:
The project was supported by the National Natural Science Foundation of China (20873107) and National Key Basic Re-search Program of China (973 (2011CB808504).

摘要/Abstract

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: 紧束缚密度泛函方法, 二氧化钛, 锐钛矿, 纳米管

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: Tight-binding density functional method, TiO₂, Anatase, Nanotube

MSC2000:

O641

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.

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 Phys. -Chim. Sin., 2012, 28(08): 1843-1848.

参考文献

(1) Fujishima, A.; Honda, K. Nature 1972, 238, 37. doi: 10.1038/238037a0
(2) Adachi, M.; Murata, Y.; Okada, I.; Yoshikawa, S.J. Electrochem. Soc. 2003, 150, G488.
(3) Anpo, M.; Takeuchi, M. J. Catal. 2003, 216, 505. doi: 10.1016/S0021-9517(02)00104-5
(4) Grimes, C. A.; Ong, K. G.; Varghese, O. K.; Yang, X. P.; Mor,G.; Paulose, M.; Dickey, E. C.; Ruan, C. M.; Pishko, M. V.;Kendig, J.W.; Mason, A. J. Sensors 2003, 3, 69. doi: 10.3390/s30300069
(5) Imai, H.; Matsuta, M.; Shimizu, K.; Hirashima, H.; Negishi, N.Solid State Ionics 2002, 151, 183. doi: 10.1016/S0167-2738(02)00708-7
(6) Kasuga, T.; Hiramatsu, M.; Hoson, A.; Sekino, T.; Niihara, K.Adv. Mater. 1999, 11, 1307. doi: 10.1002/(SICI)1521-4095(199910)11:15<1307:AID-ADMA1307>3.0.CO;2-H
(7) Michailowski, A.; AlMawlawi, D.; Cheng, G. S.; Moskovits, M.Chem. Phys. Lett. 2001, 349, 1. doi: 10.1016/S0009-2614(01)01159-9
(8) Mor, G. K.; Carvalho, M. A.; Varghese, O. K.; Pishko, M. V.;Grimes, C. A. J. Mater. Res. 2004, 19, 628. doi: 10.1557/jmr.2004.19.2.628
(9) Mor, G. K.; Shankar, K.; Paulose, M.; Varghese, O. K.; Grimes,C. A. Nano Lett. 2006, 6, 215. doi: 10.1021/nl052099j
(10) Varghese, O. K.; Gong, D.W.; Paulose, M.; Ong, K. G.; Grimes,C. A. Sens. Actuators B 2003, 93, 338. doi: 10.1016/S0925-4005(03)00222-3
(11) Zhou, Y. K.; Cao, L.; Zhang, F. B.; He, B. L.; Li, H. L.J. Electrochem. Soc. 2003, 150, A1246.
(12) Hu, Y. F.; Jiang, G.; Meng, D. Q.; Kong, F. J. Acta Phys. -Chim. Sin. 2010, 26, 1664. [胡燕飞, 蒋刚, 蒙大桥, 孔凡杰. 物理化学学报, 2010, 26, 1664.] doi: 10.3866/PKU.WHXB20100607
(13) Xu, L.; Tang, C. Q.; Huang, Z. B. Acta Phys. -Chim. Sin. 2010,26, 1401. [徐凌, 唐超群, 黄宗斌. 物理化学学报, 2010,26, 1401.] doi: 10.3866/PKU.WHXB20100526
(14) Gong, J. J.; Lai, Y. K.; Lin, C. J. Electrochim Acta 2010, 55,4776. doi: 10.1016/j.electacta.2010.03.055
(15) Kasuga, T.; Hiramatsu, M.; Hoson, A.; Sekino, T.; Niihara, K.Langmuir 1998, 14, 3160. doi: 10.1021/la9713816
(16) Lai, Y. K.; Sun, L.; Zuo, J.; Lin, C. J. Acta Phys. -Chim. Sin.2004, 20, 1063. [赖跃坤, 孙岚, 左娟, 林昌健. 物理化学学报, 2004, 20, 1063.] doi: 10.3866/PKU.WHXB20040901
(17) Li, D.; Chen, H. C.; Li, J. H.; Zhou, B. X.; Cai,W. M. Acta Phys. -Chim. Sin. 2011, 27, 2153. [李迪, 陈红冲, 李金花,周保学, 蔡伟民. 物理化学学报, 2011, 27, 2153.] doi: 10.3866/PKU.WHXB20110910
(18) Li, J.; Yun, H.; Lin, C. J. Acta Phys. -Chim. Sin. 2007, 23, 1886.[李静, 云虹, 林昌健. 物理化学学报, 2007, 23, 1886.]doi: 10.3866/PKU.WHXB20071211
(19) Hoyer, P. Langmuir 1996, 12, 1411. doi: 10.1021/la9507803
(20) He, T.; Zhao, M.W.; Zhang, X. J.; Zhang, H. Y.;Wang, Z. H.;Xi, Z. X.; Liu, X. D.; Yan, S. S.; Xia, Y. Y.; Mei, L. M. J. Phys. Chem. C 2009, 113, 13610. doi: 10.1021/jp9032244
(21) Meng, Q. Q.;Wang, J. G.; Xie, Q.; Li, X. N. J. Phys. Chem. C2010, 114, 9251. doi: 10.1021/jp100389f
(22) Ivanovskaya, V. V.; Enyashin, A. N.; Ivanovskii, A. L.Mendeleev Commun. 2003, 5.
(23) Enyashin, A. N.; Seifert, G. Phys. Status Solidi B 2005, 242,1361. doi: 10.1002/pssb.200540026
(24) Wang, J. G.;Wang, J.; Ma, L.; Zhao, J. J.;Wang, B. L.;Wang,G. H. Physica E 2009, 41, 838. doi: 10.1016/j.physe.2008.12.018
(25) Liu, Z. J.; Zhang, Q.; Qin, L. C. Solid State Commun. 2007,141, 168. doi: 10.1016/j.ssc.2006.09.055
(26) Bandura, A. V.; Evarestov, R. A. Surf. Sci. 2009, 603, L117.
(27) Hossain, F. M.; Evteev, A. V.; Belova, I. V.; Nowotny, J.; Murch,G. E. Comput. Mater. Sci. 2010, 48, 854. doi: 10.1016/j.commatsci.2010.04.007
(28) Evarestov, R. A.; Zhukovskii, Y. F.; Bandura, A. V.; Piskunov, S.J. Phys. Chem. C 2010, 114, 21061. doi: 10.1021/jp106929f
(29) Evarestov, R. A.; Zhukovskii, Y. F.; Bandura, A. V.; Piskunov,S.; Losev, M. V. J. Phys. Chem. C 2011, 115, 14067. doi: 10.1021/jp2027737
(30) Evarestov, R. A.; Zhukovskii, Y. F.; Bandura, A. V.; Piskunov, S.Cent. Eur. J. Phys. 2011, 9, 492. doi: 10.2478/s11534-010-0095-8
(31) Ferrari, A. M.; Szieberth, D.; Noel, Y. J. Mater. Chem. 2011, 21,4568. doi: 10.1039/c0jm03257c
(32) Zheng, G.;Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.;Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.;Elstner, M.; Köhler, C.; Frauenheim, T. J. Chem. Theory Comput. 2007, 3, 1349. doi: 10.1021/ct600312f
(33) Burdett, J. K.; Hughbanks, T.; Miller, G. J.; Richardson, J.W.;Smith, J. V. J. Am. Chem. Soc. 1987, 109, 3639. doi: 10.1021/ja00246a021

[1]	李路路,姚路,段力. 基于共价有机框架复合材料的锂硒电池应用[J]. 物理化学学报, 2019, 35(7): 734-739.
[2]	冯英杰,王进平,刘丽丽,王习东. ZnO纳米棒阵列到纳米管结构的自转化机制及其在相变封装材料中的应用[J]. 物理化学学报, 2019, 35(6): 644-650.
[3]	弓程,向思弯,张泽阳,孙岚,叶陈清,林昌健. LaCoO₃-TiO₂纳米管阵列的构筑及可见光光催化性能[J]. 物理化学学报, 2019, 35(6): 616-623.
[4]	相欣然,万晓梅,索红波,胡燚. 功能化离子液体修饰多壁碳纳米管固定化Candida antarctic lipase B[J]. 物理化学学报, 2018, 34(1): 99-107.
[5]	于景华,李文文,朱红. 管径对碳纳米管负载铂催化剂氧还原的影响[J]. 物理化学学报, 2017, 33(9): 1838-1845.
[6]	鞠广凯,陶占良,陈军. α-MnO₂纳米管自组装微球的可控制备及电化学性能[J]. 物理化学学报, 2017, 33(7): 1421-1428.
[7]	裘建平,童怡雯,赵德明,何志桥,陈建孟,宋爽. TiO₂纳米管电极上电化学还原CO₂生成CH₃OH[J]. 物理化学学报, 2017, 33(7): 1411-1420.
[8]	张驰,吴志娇,刘建军,朴玲钰. MoS₂/TiO₂复合催化剂的制备及其在紫外光下的光催化制氢活性[J]. 物理化学学报, 2017, 33(7): 1492-1498.
[9]	代卫国,何丹农. 手性布洛芬对映体的选择性光电化学氧化[J]. 物理化学学报, 2017, 33(5): 960-967.
[10]	高晓平,郭章龙,周亚男,敬方梨,储伟. 锐钛矿型TiO₂担载的Pd催化剂用于乙炔选择加氢的催化性能及其表征[J]. 物理化学学报, 2017, 33(3): 602-610.
[11]	王玮,谭凯. 单壁AlAs (111)纳米管结构和电子性质的密度泛函理论研究[J]. 物理化学学报, 2017, 33(3): 548-553.
[12]	黄雅钰,方秋艳,周剑章,詹东平,时康,田中群. 光诱导约束刻蚀体系中的TiO₂纳米管阵列光电极上Cu的沉积及抑制[J]. 物理化学学报, 2017, 33(10): 2042-2051.
[13]	余翠平,王岩,崔接武,刘家琴,吴玉程. TiO₂纳米管阵列的多重改性及其在超级电容器中应用的最新进展[J]. 物理化学学报, 2017, 33(10): 1944-1959.
[14]	夏继业,董国栋,田博元,严秋平,韩杰,邱松,李清文,梁学磊,彭练矛. 碳纳米管薄膜晶体管中的接触电阻效应[J]. 物理化学学报, 2016, 32(4): 1029-1035.
[15]	李清,杨登峰,王建花,武琪,刘清芝. 直径大于2nm的(15, 15)碳纳米管的仿生生物改性及其脱盐行为的分子模拟[J]. 物理化学学报, 2016, 32(3): 691-700.

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

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

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 15

Metrics

本文评价

推荐阅读 10

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

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

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 15

Metrics

本文评价

推荐阅读 10

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