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Functionalization of short clusters of carbon nanotubes (6.0) by copper and nickel atoms: a theoretical investigation
Russian version
Boroznina N. P. 1, Sergeev D. F.1,2, Boroznin S. V. 1, Zaporotskova I. V. 1
1Volgograd State University, Volgograd, Russia
2JSC "All-Russian Scientific Research and Design Institute of Oil Refining and Petrochemical Industry Equipment", Volgograd, Russia
Email: boroznina.natalya@volsu.ru, khtnmma-231_327882@volsu.ru, boroznin@volsu.ru, irinazaporotskova@gmail.ru
PDF
The results of a theoretical study of the effect of surface functionalization of pure (6,0) carbon nanotubes with copper and nickel atoms on their conductive properties are presented. The analysis was performed using density functional theory within the B3LYP functional with the 6-31G basis set. The calculations allowed us to determine the optimal positions of copper and nickel atoms on the carbon nanotube surface. These positions were found to be located above the center of the nanotube hexagon. Computer simulations of the regular adsorption of selected metal atoms on the nanotube surface were conducted. Analysis of the electron-energy state of the resulting nanosystems allowed us to determine the energy band gap. With this type of regular adsorption, a decrease in the band gap is observed, indicating improved conductive properties of the resulting systems compared to "pure" carbon nanotubes. Keywords: nanotechnology, nanomaterials, metallization, surface adsorption.
  1. A. Kumar, R.C. Singh, R. Chaudhary. Mater. Today: Proceed., 21, 1453 (2020). DOI: 10.1016/j.matpr.2019.10.079
  2. A.K. Sharma, R. Bhandari, A. Aherwar, C. Pinca-Bretotean. Mater. Today: Proceed., 27, 1608 (2020). DOI: 10.1016/j.matpr.2020.03.316
  3. A. Atmakuri, A. Palevicius, A. Vilkauskas, G. Yanusas. Polymers, 12 (9), 2088 (2020). DOI: 10.3390/polym12092088
  4. D.S. Prasad, C. Shoba, N. Ramanaiah. J. Mater. Res. Technol., 3 (1), 79 (2014). DOI: 10.1016/j.jmrt.2013.11.002
  5. A. Kumar, V.P. Singh, R.C. Singh, R. Chaudhary, D. Kumar, A.-H.I. Mourad. J. Mater. Sci., 59 (7), 2644 (2024). DOI: 10.1007/s10853-024-09398-7
  6. S. Suresha, B.K. Sridhara. Mater. Design, 31 (9), 4470 (2010). DOI: 10.1016/j.matdes.2010.04.053
  7. R. Chandel, N. Sharma, S.A. Bansal. Emergent Mater., 4 (5), 1243 (2021)
  8. S.A. Sajjadi, H.R. Ezatpour, M.T. Parizi. Mater. Design, 34, 106 (2012). DOI: 10.1016/j.matdes.2011.07.037
  9. L. Aryasomayajula, K.J. Wolter. J. Nanotechnol., 2013 (1), 296517 (2013). DOI: 10.1155/2013/296517
  10. N.T. Alvarez, P.Miller, M.R. Haase, R. Lobo, R. Malik, V. Shanov. Carbon, 144, 55 (2019). DOI: 10.1016/j.carbon.2018.11.036
  11. A. Hoque, C.P. Nawarathne, N.T. Alvarez. Carbon, 235, 120086 (2025). DOI: 10.1016/j.carbon.2025.120086
  12. M.M.H. Raza, M. Sadiq, M. Zulfequar, S. Husain, J. Ali. J. Phys. Chem. Solids, 178, 111309 (2023)
  13. M.A.S. Sakr, G.M. Abdelrazek, H. Abdelsalam, O.H. Abd-Elkader, V.A. Saroka, Q. Zhang. Mater. Sci. Eng.: B, 317, 118160 (2025). DOI: 10.1016/j.mseb.2025.118160
  14. A. Kumar, S. Rathor, S. Singh, R. Kant, H. Singh, M. Vost'ak, S. Houdkova. Tribology Intern., 111249 (2025). DOI: 10.1016/j.triboint.2025.11124
  15. S. Wangchuk, K. Promsuwan, J. Saichanapan, A. Soleh, K. Saisahas, K. Samoson, A. Numnuam, P. Kanatharana, P. Thavarungkul, W. Limbut. Microchem. J., 207, 112217 (2024). DOI: 10.1016/j.microc.2024.112217
  16. Ya. Wang, J. Chen, W. Tang, D. Xia, Yu. Liang, X. Li. Chemosphere, 214, 79 (2019). DOI: 10.1016/j.chemosphere.2018.09.074
  17. H. Zhang, J. Dai, H. Zhou, R. Hong, W. Dong, H. Chu. J. Analyt. Appl. Pyrolys., 192, 107272 (2025). DOI: 10.1016/j.jaap.2025.107272
  18. D. Chu, Ch. Gao, Z. Ji, Y. Li, Q. Jin, Y. He, W. Bai. Mater. Today Chem., 45, 102616 (2025). DOI: 10.1016/j.mtchem.2025.102616
  19. J. Kang, M. Kang, S. Pyo, K. Park. Composite Structures, 372, 119614 (2025). DOI: 10.1016/j.compstruct.2025.119614
  20. Sh. Gulati, H.N. Lingam, B.S. Kumar, K. Goyal, A. Arora, R.S. Varma. Chemosphere, 299, 134468 (2022). DOI: 10.1016/j.chemosphere.2022.134468
  21. V.J. Chakravarthy, C. Thontadari, G.N. Basavaraj, R. Sowndharya, N. Aravindan, V. Sangeetha. Microchem. J., 218, 115413 (2025). DOI: 10.1016/j.microc.2025.115413
  22. Ch.-Yu. Lin, J.-W. Chang, M.-H. Lin, K.-Ch. Wu, Sh.-H. Hong, J.-M. Lin, Ch.-W. Kung, Ch.-L. Liu. Chem. Eng. J., 521, 166861 (2025). DOI: 10.1016/j.cej.2025.166861
  23. M. Hamadanian, Z. Tavangar, B. Noori. J. Molecular Structure, 1076, 49 (2014). DOI: 10.1016/j.molstruc.2014.07.017
  24. N.P. Boroznina, S.V. Boroznin, I.V. Zaporotskova, P.A. Zaporotskov, D.F. Sergeev, G. Murugadoss, N. Venkatesh, Sh.G. Peera. Inventions, 10 (5), 86 (2025). DOI: 10.3390/inventions10050086
  25. S. Ramanathan, W.J. Lau, P.S. Goh, M.F. Omar, M.C. Breadmore, A.F. Ismail, H.H. See. J. Environmental Chem. Eng., 12 (3), 112931 (2024). DOI: 10.1016/j.jece.2024.112931
  26. J. Zhao, X. He, Yu. Wang, Sh. Wang, R.H. Baughman. Microchem. J., 214, 114086 (2025). DOI: 10.1016/j.microc.2025.114086
  27. S.-W. Choi, B.-M. Kim, S.-H. Oh, Yo.T. Byun. Sensors and Actuators B: Chem., 249, 414 (2017). DOI: 10.1016/j.snb.2017.04.119
  28. M. Penza, R. Rossi, M. Alvisi, M.A. Signore, G. Cassano, D. Dimaio, R. Pentassuglia, E. Piscopiello, E. Serra, M. Falconieri. Thin Solid Films, 517 (22), 6211 (2009). DOI: 10.1016/j.tsf.2009.04.009
  29. H. Shi, J. Chen, S. Yu. Mater. Today Commun., 37, 107200 (2023). DOI: 10.1016/j.mtcomm.2023.107200
  30. X. Hao, W. Zhou, Z. Huang, Y. Li, D. Li, J. Xu. J. Colloid Interface Sci., 689, 137200 (2025). DOI: 10.1016/j.jcis.2025.02.208
  31. R. Li, P. Song, Zh. Ji, H. Zhou, Yi. Xue, L. Kong, X. Shen. Appl. Surf. Sci., 649, 159188 (2024). DOI: 10.1016/j.apsusc.2023.159188
  32. M.S. Munir, M.I. Alvi, M.A. Saeed, A. Khan, A. Shareef, M. Khan. Mater. Chem. Phys.: Sustainability and Energy, 2, 100007 (2025). DOI: 10.1016/j.macse.2024.100007
  33. Sh.J. Shetty, T.K. Nanditha, S. Amini, S.M. Rumana Farheen, M.A. Sangamesha, S. Krishnaveni, S.C. Gurumurthy. J. Alloys Compounds, 1041, 183837 (2025). DOI: 10.1016/j.jallcom.2025.183837
  34. L.S. Elbakyan. Quantum-chemical analysis using GAUSSIAN software and graphic editor GAUSSVIEW (Volgograd State University, Volgograd, 2022)

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