Citation: Li Lei, Jia Guixiao, Wang Xiaoxia, Wu Tongwei, Song Xiwen, An Shengli. [1+1] and [2+1] Additions on a (5, 5) Single-Walled Carbon Nanotube with V₁~V₄ Vacancies Based on Defect Curvature: A First Principles Study[J]. Acta Chimica Sinica, ;2017, 75(3): 284-292. doi: 10.6023/A16110645 shu

[1+1] and [2+1] Additions on a (5, 5) Single-Walled Carbon Nanotube with V₁~V₄ Vacancies Based on Defect Curvature: A First Principles Study

Li Lei ^a ,
Jia Guixiao ^a,b,*,, ,
Wang Xiaoxia ^a ,
Wu Tongwei ^a ,
Song Xiwen ^a,b ,
An Shengli ^a,b

a.
School of Materials and Metallurgy, Inner Mongolia University of Science and Technology, Baotou 014010
b.
Key Laboratory of New Functional Ceramics and Devices of Inner Mongolia Autonomous Region, Baotou 014010

Corresponding author: Jia Guixiao, guixiao.jia@163.com
Received Date: 29 November 2016

Fund Project: Youth Talent Incubator of Inner Mongolia University of Science and Technology 2014CY012the Natural Science Foundation of Inner Mongolia 2016MS0513

Figures(7)

Binding energies, geometric and electronic structures for[1+1] (H/[1+1]) and[2+1] (O/[2+1]) additions of H and O atoms on a (5, 5) single-walled carbon nanotube with V₁~V₄ vacancies are studied using a GGA-PBE method in this work. Defect curvature proposed on the basis of directional curvature theory, including atomic curvature (K_M-def) and bond curvature (K_D-def), is used to predict the reactivities of different atoms and bonds at the defect structural area. We find that the existence of vacancy defects enhances the H and O adsorption ability on the (5, 5) tube. The calculated results show that in the V₁ and V₃ defects the C atoms with two-coordination have the strongest chemical activity for[1+1] and[2+1] additions, and among which the C atoms participated into[2+1] additions form carbonyl groups with O. For other atoms and bonds at the defect structural area, the binding energies of one H atom on the (5, 5) tube monotonously increases with the increase of K_M-def. When the K_D-def of C-C bonds for the O/[2+1] additions are large, the C-C bonds are easily broken, and they are corresponding to adducts with the C-O-C configuration structures and large binding energies. When the K_D-def of C-C bonds are small, the C-C bonds are not broken, and they are corresponding to adducts with the closed-3MR (three-member ring) structures. The binding energies for the H/[1+1] and O/[2+1] additions on the (5, 5) tube mainly are determined by the curvature and affected by the electronic density in frontier orbital and partial density of state (PDOS) of C atoms participated in the reactions. The large electronic density in the highest occupied molecular orbital (HOMO) and large PDOS of C atoms near the Fermi level strengthen the adsorption of H and O atoms on the (5, 5) tube. This study will provide a theoretical basis for surface modifications of carbon nanotubes with vacancy defects.
- carbon nanotubes,
- vacancies,
- defect curvature,
- electronic structures,
- additions
1. [1]
  Dresselhaus, M. S.; Dresselhaus, G.; Avouris, P. Carbon Nano-tubes:Synthesis, Structure, Properties and Applications, Springer, Germany, 2001, pp. 11~28.
2. [2]
  Zhou, Z. W.; Li, Q. W.; Chen, L. Z.; Liu, C. H.; Fan, S. S. Acta Chim. Sinica 2016, 74, 738(in Chinese). doi: 10.6023/A16070343
3. [3]
  Li, L. C.; Zhang, M.; Mao, S.; Yang, C.; Tian, A. M. Acta Chim. Sinica 2015, 73, 143(in Chinese). doi: 10.6023/A14100729
4. [4]
  Zhu, H.; Suenaga, K.; Hashimoto, A.; Urita, K.; Iijima, S. Chem. Phys. Lett. 2005, 412, 116. doi: 10.1016/j.cplett.2005.06.119
5. [5]
  Ouyang, M. Science 2001, 292, 702. doi: 10.1126/science.1058853
6. [6]
  Huang, J.; Chen, S.; Ren, Z.; Wang, Z.; Kempa, K.; Naughton, M.; Chen, G.; Dresselhaus, M. Phys. Rev. Lett. 2007, 98, 185501. doi: 10.1103/PhysRevLett.98.185501
7. [7]
  Stone, A. J.; Wales, D. J. Chem. Phys. Lett. 1986, 128, 501. doi: 10.1016/0009-2614(86)80661-3
8. [8]
  Lusk, M. T.; Wu, D. T.; Carr, L. D. Phys. Rev. B 2010, 81, 155444. doi: 10.1103/PhysRevB.81.155444
9. [9]
  Lahiri, J.; Lin, Y.; Bozkurt, P.; Oleynik, I. I.; Batzill, M. Nat. Nanotechnol. 2010, 53, 1.
10. [10]
  Lee, G. D.; Wang, C. Z.; Yoon, E.; Hwang, N. M.; Ho, K. M. Appl. Phys. Lett. 2010, 97, 093106. doi: 10.1063/1.3481799
11. [11]
  Sharma, S.; Chandra, R.; Kumar, P.; Kumar, N. Comput. Mater. Sci. 2014, 86, 1. doi: 10.1016/j.commatsci.2014.01.035
12. [12]
  Rafiee, R.; Pourazizi, R. Mater. Res. 2014, 17, 758. doi: 10.1590/S1516-14392014005000071
13. [13]
  Zhou, Q. X.; Wang, C. Y.; Fu, Z. B.; Tang, Y. J.; Zhang, H. Front. Phys. 2014, 9, 200. doi: 10.1007/s11467-013-0409-6
14. [14]
  Mashapa, M. G.; Chetty, N.; Ray, S. S. J. Nanosci. Nanotechnol. 2012, 12, 7030. doi: 10.1166/jnn.2012.6487
15. [15]
  Kotakoski, J.; Krasheninnikov, A. V.; Nordlund, K. Phys. Rev. B 2006, 74, 245420. doi: 10.1103/PhysRevB.74.245420
16. [16]
  Amorim, R. G.; Fazzio, A.; Antonelli, A.; Novaes, F. D.; da Silva, A. J. R. Nano Lett. 2007, 7, 2459. doi: 10.1021/nl071217v
17. [17]
  Charlier, J. C. Acc. Chem. Res. 2002, 35, 1063. doi: 10.1021/ar010166k
18. [18]
  Lu, X.; Chen, Z. F.; Schleyer, P. R. J. Am. Chem. Soc. 2005, 127, 20. doi: 10.1021/ja0447053
19. [19]
  Goclon, J.; Kozlowska, M.; Rodziewicz, P. Chem. Phys. Chem. 2015, 16, 2775.
20. [20]
  Zhang, S.; Mielke, S. L.; Khare, R.; Troya, D.; Ruoff, R. S.; Schatz, G. C.; Belytschko, T. Phys. Rev. B 2005, 71, 115403. doi: 10.1103/PhysRevB.71.115403
21. [21]
  Dumitrica, T.; Hua, M.; Yakobson, B. I. Proc. Natl. Acad. Sci. 2006, 103, 6105. doi: 10.1073/pnas.0600945103
22. [22]
  Sammalkorpi, M.; Krasheninnikov, A.; Kuronen, A.; Nordlund, K.; Kaski, K. Phys. Rev. B 2004, 70, 245416. doi: 10.1103/PhysRevB.70.245416
23. [23]
  Zhou, R. L.; He, H. Y.; Pan, B. C. Phys. Rev. B 2007, 75, 113401. doi: 10.1103/PhysRevB.75.113401
24. [24]
  He, H. Y.; Pan, B. C. Phys. E 2008, 40, 542. doi: 10.1016/j.physe.2007.08.015
25. [25]
  He, H. Y.; Pan, B. C. J. Phys. Chem. C 2008, 112, 18876. doi: 10.1021/jp806265q
26. [26]
  Terrones, M.; Terrones, H.; Banhart, F.; Charlier, J. C.; Ajayan, P. M. Science 2000, 288, 1226. doi: 10.1126/science.288.5469.1226
27. [27]
  Lu, A. J.; Pan, B. C. Phys. Rev. B 2005, 71, 165416. doi: 10.1103/PhysRevB.71.165416
28. [28]
  Li, W.; Lu, X. M.; Li, G. Q.; Ma, J. J.; Yu, Z. P.; Chen, J. F.; Pan, Z. L.; He, Q. Y. Appl. Surf. Sci. 2016, 364, 560. doi: 10.1016/j.apsusc.2015.12.177
29. [29]
  Zhou, Q. X.; Yang, X.; Fu, Z. B.; Wang, C. Y.; Yuan, L.; Zhang, H.; Tang, Y. J. Phys. E 2015, 65, 77. doi: 10.1016/j.physe.2014.07.005
30. [30]
  Goclon, J.; Kozlowska, M.; Rodziewicz, P. Chem. Phys. Chem. 2015, 16, 2775.
31. [31]
  He, H. Y.; Pan, B. C. Front. Phys. 2009, 4, 297.
32. [32]
  Shukla, P. K.; Mishra, P. C. Chem. Phys. 2010, 369, 101. doi: 10.1016/j.chemphys.2010.03.011
33. [33]
  Zhuang, H. L.; Zheng, G. P.; Soh, A. K. Comp. Mater. Sci. 2008, 43, 823. doi: 10.1016/j.commatsci.2008.01.071
34. [34]
  Inntam, C.; Limtrakul, J. J. Phys. Chem. C 2010, 114, 21327. doi: 10.1021/jp109098q
35. [35]
  Sozykin, S. A.; Beskachko, V. P.; Vyatkin, G. P. Mater. Sci. Forum. 2016, 843, 132. doi: 10.4028/www.scientific.net/MSF.843
36. [36]
  Orellana, W. Phys. Rev. B 2009, 80, 075421. doi: 10.1103/PhysRevB.80.075421
37. [37]
  Chen, C. H.; Huang, C. C. Sep. Purif. Technol. 2009, 65, 305. doi: 10.1016/j.seppur.2008.10.048
38. [38]
  Jia, G. X.; Pan, F.; Bao, J. X.; Song, X. W.; Zhang, Y. F. Surf. Sci. 2015, 633, 29. doi: 10.1016/j.susc.2014.11.018
39. [39]
  Li, J. Q.; Jia, G. X.; Zhang, Y. F. Chem. Eur. J. 2007, 13, 6430. doi: 10.1002/(ISSN)1521-3765
40. [40]
  Jia, G. X.; Li, J. Q.; Zhang, Y. F. Acta Chim. Sinica 2005, 63, 97(in Chinese).
41. [41]
  Li, J. Q.; Jia, G. X.; Zhang, Y. F.; Chen, Y. Chem. Mater. 2006, 18, 3579. doi: 10.1021/cm060563v
42. [42]
  Chen, Y.; Li, J. Q.; Hu, C. L. J. Phys. Chem. C 2008, 112, 18787. doi: 10.1021/jp805524n
43. [43]
  Chen, Y.; Li, J. Q.; Chen, L.G. J. Theor. Comput. Chem. 2008, 7, 681. doi: 10.1142/S0219633608004052
44. [44]
  Jia, G. X.; Li, J. Q.; Chen, L. G.; Li, Y.; Ding, K. N.; Zhang, Y. F. Inter. J. Quant. Chem. 2009, 109, 668. doi: 10.1002/qua.v109:4
45. [45]
  Jia, G. X.; Li, X. G.; Song, X. W.; Li, J. Q.; Chen, Y. Surf. Sci. 2013, 608, 122. doi: 10.1016/j.susc.2012.09.025
46. [46]
  Jia, G. X.; Pan, F.; Bao, J. X.; Song, X. W.; Zhang, Y. F. Surf. Sci. 2015, 633, 29. doi: 10.1016/j.susc.2014.11.018
47. [47]
  Jia, G. X.; Li, L.; Wang, X. X.; Sun, S. S.; Bao, J. X.; An, S. L. "Curvature and Size Effects on Reactivities of Mono-to Octa-Vacancies in a (5, 5) Single-Walled Carbon nanotube" Chinese J. Struc. Chem. In Press.
48. [48]
  Hohenberg, P.; Kohn, W. Phys. Rev. 1964, 136, B864. doi: 10.1103/PhysRev.136.B864
49. [49]
  Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133. doi: 10.1103/PhysRev.140.A1133
50. [50]
  Kresse, G.; Furthmller, J. Phys. Rev. B 1996, 54, 11169. doi: 10.1103/PhysRevB.54.11169
51. [51]
  Kresse, G.; Hafner, J. Phys. Rev. B 1993, 47, 588. doi: 10.1103/PhysRevA.47.588
1. [1]
  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
2. [2]
  Yanhui XUE , Shaofei CHAO , Man XU , Qiong WU , Fufa WU , Sufyan Javed Muhammad . Construction of high energy density hexagonal hole MXene aqueous supercapacitor by vacancy defect control strategy. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1640-1652. doi: 10.11862/CJIC.20240183
3. [3]
  Yonghui ZHOU , Rujun HUANG , Dongchao YAO , Aiwei ZHANG , Yuhang SUN , Zhujun CHEN , Baisong ZHU , Youxuan ZHENG . Synthesis and photoelectric properties of fluorescence materials with electron donor-acceptor structures based on quinoxaline and pyridinopyrazine, carbazole, and diphenylamine derivatives. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 701-712. doi: 10.11862/CJIC.20230373
4. [4]
  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
5. [5]
  Yingchun ZHANG , Yiwei SHI , Ruijie YANG , Xin WANG , Zhiguo SONG , Min WANG . Dual ligands manganese complexes based on benzene sulfonic acid and 2, 2′-bipyridine: Structure and catalytic properties and mechanism in Mannich reaction. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1501-1510. doi: 10.11862/CJIC.20240078
6. [6]
  Peng ZHOU , Xiao CAI , Qingxiang MA , Xu LIU . Effects of Cu doping on the structure and optical properties of Au₁₁(dppf)₄Cl₂ nanocluster. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1254-1260. doi: 10.11862/CJIC.20240047
7. [7]
  Qi Li , Pingan Li , Zetong Liu , Jiahui Zhang , Hao Zhang , Weilai Yu , Xianluo Hu . Fabricating Micro/Nanostructured Separators and Electrode Materials by Coaxial Electrospinning for Lithium-Ion Batteries: From Fundamentals to Applications. Acta Physico-Chimica Sinica, 2024, 40(10): 2311030-. doi: 10.3866/PKU.WHXB202311030
8. [8]
  Jiaqi AN , Yunle LIU , Jianxuan SHANG , Yan GUO , Ce LIU , Fanlong ZENG , Anyang LI , Wenyuan WANG . Reactivity of extremely bulky silylaminogermylene chloride and bonding analysis of a cubic tetragermylene. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1511-1518. doi: 10.11862/CJIC.20240072
9. [9]
  Min WANG , Dehua XIN , Yaning SHI , Wenyao ZHU , Yuanqun ZHANG , Wei ZHANG . Construction and full-spectrum catalytic performance of multilevel Ag/Bi/nitrogen vacancy g-C₃N₄/Ti₃C₂T_x Schottky junction. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1123-1134. doi: 10.11862/CJIC.20230477
10. [10]
  Liang MA , Honghua ZHANG , Weilu ZHENG , Aoqi YOU , Zhiyong OUYANG , Junjiang CAO . Construction of highly ordered ZIF-8/Au nanocomposite structure arrays and application of surface-enhanced Raman spectroscopy. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1743-1754. doi: 10.11862/CJIC.20240075
11. [11]
  Endong YANG , Haoze TIAN , Ke ZHANG , Yongbing LOU . Efficient oxygen evolution reaction of CuCo₂O₄/NiFe-layered bimetallic hydroxide core-shell nanoflower sphere arrays. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 930-940. doi: 10.11862/CJIC.20230369
12. [12]
  Donghui PAN , Yuping XU , Xinyu WANG , Lizhen WANG , Junjie YAN , Dongjian SHI , Min YANG , Mingqing CHEN . Preparation and in vivo tracing of ⁶⁸Ga-labeled PM_2.5 mimetic particles for positron emission tomography imaging. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 669-676. doi: 10.11862/CJIC.20230468
13. [13]
  Kun WANG , Wenrui LIU , Peng JIANG , Yuhang SONG , Lihua CHEN , Zhao DENG . Hierarchical hollow structured BiOBr-Pt catalysts for photocatalytic CO₂ reduction. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1270-1278. doi: 10.11862/CJIC.20240037
14. [14]
  Haitang WANG , Yanni LING , Xiaqing MA , Yuxin CHEN , Rui ZHANG , Keyi WANG , Ying ZHANG , Wenmin WANG . Construction, crystal structures, and biological activities of two Ln^Ⅲ₃ complexes. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1474-1482. doi: 10.11862/CJIC.20240188
15. [15]
  Xinyu Yin , Haiyang Shi , Yu Wang , Xuefei Wang , Ping Wang , Huogen Yu . Spontaneously Improved Adsorption of H₂O and Its Intermediates on Electron-Deficient Mn^(3+δ)+ for Efficient Photocatalytic H₂O₂ Production. Acta Physico-Chimica Sinica, 2024, 40(10): 2312007-. doi: 10.3866/PKU.WHXB202312007
16. [16]
  Jingjing QING , Fan HE , Zhihui LIU , Shuaipeng HOU , Ya LIU , Yifan JIANG , Mengting TAN , Lifang HE , Fuxing ZHANG , Xiaoming ZHU . Synthesis, structure, and anticancer activity of two complexes of dimethylglyoxime organotin. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1301-1308. doi: 10.11862/CJIC.20240003
17. [17]
  Peiran ZHAO , Yuqian LIU , Cheng HE , Chunying DUAN . A functionalized Eu³⁺ metal-organic framework for selective fluorescent detection of pyrene. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 713-724. doi: 10.11862/CJIC.20230355
18. [18]
  Xiaoling LUO , Pintian ZOU , Xiaoyan WANG , Zheng LIU , Xiangfei KONG , Qun TANG , Sheng WANG . Synthesis, crystal structures, and properties of lanthanide metal-organic frameworks based on 2, 5-dibromoterephthalic acid ligand. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1143-1150. doi: 10.11862/CJIC.20230271
19. [19]
  Xin MA , Ya SUN , Na SUN , Qian KANG , Jiajia ZHANG , Ruitao ZHU , Xiaoli GAO . A Tb₂ complex based on polydentate Schiff base: Crystal structure, fluorescence properties, and biological activity. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1347-1356. doi: 10.11862/CJIC.20230357
20. [20]
  Zhaoyang WANG , Chun YANG , Yaoyao Song , Na HAN , Xiaomeng LIU , Qinglun WANG . Lanthanide(Ⅲ) complexes derived from 4′-(2-pyridyl)-2, 2′∶6′, 2″-terpyridine: Crystal structures, fluorescent and magnetic properties. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1442-1451. doi: 10.11862/CJIC.20240114

Get Citation

PDF

XML

Metrics

PDF Downloads(2)
Abstract views(626)
HTML views(66)

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

[1+1] and [2+1] Additions on a (5, 5) Single-Walled Carbon Nanotube with V1~V4 Vacancies Based on Defect Curvature: A First Principles Study

Metrics

通讯作者: 陈斌, bchen63@163.com

[1+1] and [2+1] Additions on a (5, 5) Single-Walled Carbon Nanotube with V₁~V₄ Vacancies Based on Defect Curvature: A First Principles Study