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

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: 29 May 2012
Fund Project: 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)

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.
- Tight-binding density functional method,
- TiO₂,
- Anatase,
- Nanotube
1. [1]
  
  (1) Fujishima, A.; Honda, K. Nature 1972, 238, 37. doi: 10.1038/238037a0
2. [2]
  (2) Adachi, M.; Murata, Y.; Okada, I.; Yoshikawa, S.J. Electrochem. Soc. 2003, 150, G488.
3. [3]
  (3) Anpo, M.; Takeuchi, M. J. Catal. 2003, 216, 505. doi: 10.1016/S0021-9517(02)00104-5
4. [4]
  (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. [5]
  (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. [6]
  (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. [7]
  (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. [8]
  (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. [9]
  (9) Mor, G. K.; Shankar, K.; Paulose, M.; Varghese, O. K.; Grimes,C. A. Nano Lett. 2006, 6, 215. doi: 10.1021/nl052099j
10. [10]
  (10) Varghese, O. K.; ng, 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. [11]
  (11) Zhou, Y. K.; Cao, L.; Zhang, F. B.; He, B. L.; Li, H. L.J. Electrochem. Soc. 2003, 150, A1246.
12. [12]
  (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. [13]
  (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. [14]
  (14) ng, J. J.; Lai, Y. K.; Lin, C. J. Electrochim Acta 2010, 55,4776. doi: 10.1016/j.electacta.2010.03.055
15. [15]
  (15) Kasuga, T.; Hiramatsu, M.; Hoson, A.; Sekino, T.; Niihara, K.Langmuir 1998, 14, 3160. doi: 10.1021/la9713816
16. [16]
  (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. [17]
  (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. [18]
  (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. [19]
  (19) Hoyer, P. Langmuir 1996, 12, 1411. doi: 10.1021/la9507803
20. [20]
  (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. [21]
  (21) Meng, Q. Q.;Wang, J. G.; Xie, Q.; Li, X. N. J. Phys. Chem. C2010, 114, 9251. doi: 10.1021/jp100389f
22. [22]
  (22) Ivanovskaya, V. V.; Enyashin, A. N.; Ivanovskii, A. L.Mendeleev Commun. 2003, 5.
23. [23]
  (23) Enyashin, A. N.; Seifert, G. Phys. Status Solidi B 2005, 242,1361. doi: 10.1002/pssb.200540026
24. [24]
  (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. [25]
  (25) Liu, Z. J.; Zhang, Q.; Qin, L. C. Solid State Commun. 2007,141, 168. doi: 10.1016/j.ssc.2006.09.055
26. [26]
  (26) Bandura, A. V.; Evarestov, R. A. Surf. Sci. 2009, 603, L117.
27. [27]
  (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. [28]
  (28) Evarestov, R. A.; Zhukovskii, Y. F.; Bandura, A. V.; Piskunov, S.J. Phys. Chem. C 2010, 114, 21061. doi: 10.1021/jp106929f
29. [29]
  (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. [30]
  (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. [31]
  (31) Ferrari, A. M.; Szieberth, D.; Noel, Y. J. Mater. Chem. 2011, 21,4568. doi: 10.1039/c0jm03257c
32. [32]
  (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. [33]
  (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. [1]
  Shengjuan Huo , Xiaoyan Zhang , Xiangheng Li , Xiangning Li , Tianfang Chen , Yuting Shen . Unveiling the Marvels of Titanium: Popularizing Multifunctional Colored Titanium Product Films. University Chemistry, 2024, 39(5): 184-192. doi: 10.3866/PKU.DXHX202310127
2. [2]
  Ruiqing LIU , Wenxiu LIU , Kun XIE , Yiran LIU , Hui CHENG , Xiaoyu WANG , Chenxu TIAN , Xiujing LIN , Xiaomiao FENG . Three-dimensional porous titanium nitride as a highly efficient sulfur host. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 867-876. doi: 10.11862/CJIC.20230441
3. [3]
  Bing LIU , Huang ZHANG , Hongliang HAN , Changwen HU , Yinglei ZHANG . Visible light degradation of methylene blue from water by triangle Au@TiO₂ mesoporous catalyst. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 941-952. doi: 10.11862/CJIC.20230398
4. [4]
  Rui Li , Huan Liu , Yinan Jiao , Shengjian Qin , Jie Meng , Jiayu Song , Rongrong Yan , Hang Su , Hengbin Chen , Zixuan Shang , Jinjin Zhao . 卤化物钙钛矿的单双向离子迁移. Acta Physico-Chimica Sinica, 2024, 40(11): 2311011-. doi: 10.3866/PKU.WHXB202311011
5. [5]
  Xinyuan Shi , Chenyangjiang , Changyu Zhai , Xuemei Lu , Jia Li , Zhu Mao . Preparation and Photoelectric Performance Characterization of Perovskite CsPbBr₃ Thin Films. University Chemistry, 2024, 39(6): 383-389. doi: 10.3866/PKU.DXHX202312019
6. [6]
  Xiufang Wang , Donglin Zhao , Kehua Zhang , Xiaojie Song . “Preparation of Carbon Nanotube/SnS₂ Photoanode Materials”: A Comprehensive University Chemistry Experiment. University Chemistry, 2024, 39(4): 157-162. doi: 10.3866/PKU.DXHX202308025
7. [7]
  Fan JIA , Wenbao XU , Fangbin LIU , Haihua ZHANG , Hongbing FU . Synthesis and electroluminescence properties of Mn²⁺ doped quasi-two-dimensional perovskites (PEA)₂Pb_yMn_1-yBr₄. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1114-1122. doi: 10.11862/CJIC.20230473
8. [8]
  Yixuan Gao , Lingxing Zan , Wenlin Zhang , Qingbo Wei . Comprehensive Innovation Experiment: Preparation and Characterization of Carbon-based Perovskite Solar Cells. University Chemistry, 2024, 39(4): 178-183. doi: 10.3866/PKU.DXHX202311091
9. [9]
  Lin Song , Dourong Wang , Biao Zhang . Innovative Experimental Design and Research on Preparing Flexible Perovskite Fluorescent Gels Using 3D Printing. University Chemistry, 2024, 39(7): 337-344. doi: 10.3866/PKU.DXHX202310107
10. [10]
  Hailang JIA , Hongcheng LI , Pengcheng JI , Yang TENG , Mingyun GUAN . Preparation and performance of N-doped carbon nanotubes composite Co₃O₄ as oxygen reduction reaction electrocatalysts. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 693-700. doi: 10.11862/CJIC.20230402
11. [11]
  Xiaoning TANG , Shu XIA , Jie LEI , Xingfu YANG , Qiuyang LUO , Junnan LIU , An XUE . Fluorine-doped MnO₂ with oxygen vacancy for stabilizing Zn-ion batteries. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1671-1678. doi: 10.11862/CJIC.20240149
12. [12]
  Zhiquan Zhang , Baker Rhimi , Zheyang Liu , Min Zhou , Guowei Deng , Wei Wei , Liang Mao , Huaming Li , Zhifeng Jiang . Insights into the Development of Copper-based Photocatalysts for CO₂ Conversion. Acta Physico-Chimica Sinica, 2024, 40(12): 2406029-. doi: 10.3866/PKU.WHXB202406029
13. [13]
  Zeyuan WANG , Songzhi ZHENG , Hao LI , Jingbo WENG , Wei WANG , Yang WANG , Weihai SUN . Effect of I₂ interface modification engineering on the performance of all-inorganic CsPbBr₃ perovskite solar cells. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1290-1300. doi: 10.11862/CJIC.20240021
14. [14]
  Jizhou Liu , Chenbin Ai , Chenrui Hu , Bei Cheng , Jianjun Zhang . 六氯锡酸铵促进钙钛矿太阳能电池界面电子转移及其飞秒瞬态吸收光谱研究. Acta Physico-Chimica Sinica, 2024, 40(11): 2402006-. doi: 10.3866/PKU.WHXB202402006
15. [15]
  Caixia Lin , Zhaojiang Shi , Yi Yu , Jianfeng Yan , Keyin Ye , Yaofeng Yuan . Ideological and Political Design for the Electrochemical Synthesis of Benzoxathiazine Dioxide Experiment. University Chemistry, 2024, 39(2): 61-66. doi: 10.3866/PKU.DXHX202309005
16. [16]
  Cheng PENG , Jianwei WEI , Yating CHEN , Nan HU , Hui ZENG . First principles investigation about interference effects of electronic and optical properties of inorganic and lead-free perovskite Cs₃Bi₂X₉ (X=Cl, Br, I). Chinese Journal of Inorganic Chemistry, 2024, 40(3): 555-560. doi: 10.11862/CJIC.20230282
17. [17]
  Ke Li , Chuang Liu , Jingping Li , Guohong Wang , Kai Wang . 钛酸铋/氮化碳无机有机复合S型异质结纯水光催化产过氧化氢. Acta Physico-Chimica Sinica, 2024, 40(11): 2403009-. doi: 10.3866/PKU.WHXB202403009
18. [18]
  Haihua Yang , Minjie Zhou , Binhong He , Wenyuan Xu , Bing Chen , Enxiang Liang . Synthesis and Electrocatalytic Performance of Iron Phosphide@Carbon Nanotubes as Cathode Material for Zinc-Air Battery: a Comprehensive Undergraduate Chemical Experiment. University Chemistry, 2024, 39(10): 426-432. doi: 10.12461/PKU.DXHX202405100
19. [19]
  Zijian Jiang , Yuang Liu , Yijian Zong , Yong Fan , Wanchun Zhu , Yupeng Guo . Preparation of Nano Zinc Oxide by Microemulsion Method and Study on Its Photocatalytic Activity. University Chemistry, 2024, 39(5): 266-273. doi: 10.3866/PKU.DXHX202311101
20. [20]
  Siyu HOU , Weiyao LI , Jiadong LIU , Fei WANG , Wensi LIU , Jing YANG , Ying ZHANG . Preparation and catalytic performance of magnetic nano iron oxide by oxidation co-precipitation method. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1577-1582. doi: 10.11862/CJIC.20230469

Get Citation

PDF

XML

Metrics

PDF Downloads(741)
Abstract views(2789)
HTML views(68)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

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

Metrics

通讯作者: 陈斌, bchen63@163.com

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