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Electronic structures and properties of small \((\hbox {BCN})_{x}\) (x =1–5) clusters and \((\hbox {BCN})_{12}\) nanotube

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Abstract

In an attempt to analyse how the properties evolve with the cluster size, we report the results of a first principle density functional study on the electronic structures and properties of \((\hbox {BCN})_{x}\) clusters (where \(x = 1\) to 5) as well as \((\hbox {BCN})_{12}\) nanotube. We have investigated geometries of \((\hbox {BCN})_{x}\) and their isomers at the B3LYP/6-311G(d) level of theory and their vibrational as well as optical spectra. Their relative stability is discussed by calculating the binding energies. The electronic properties of \((\hbox {BCN})_{x}\) clusters and the nanotube are analysed by the frontier orbitals and density of state curves. The frontier orbital energy gap of \((\hbox {BCN})_{12}\) nanotube is found to be comparable to carbon nanotube but much small as compared to BN nanotube. Various electronic parameters of \((\hbox {BCN})_{x}\) clusters have been calculated and their variation with the increase in x has been analysed. The study should be useful in the design of hybrid BCN-based nanostructures for possible applications analogous to purely carbon-based nanostructures.

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References

  1. V L Solozhenko, D Andrault, G Fiquet, M Mezouar and D C Rubie, Appl. Phys. Lett. 78, 1385 (2001)

    Article  ADS  Google Scholar 

  2. Q Li, M Wang, A R Oganov, T Cui, Y Ma and G Zou, J. Appl. Phys. 105, 053514 (2009)

    Article  ADS  Google Scholar 

  3. T Kar, M Cuma and S Scheiner, J. Mol. Struct. 556, 275 (2000)

    Article  ADS  Google Scholar 

  4. S Nakano, M Akaishi, T Sasaki and S Yamaoka, Chem. Mater. 6, 2246 (1994)

    Article  Google Scholar 

  5. E Knittle, R B Kaner, R Jeanloz and M L Cohen, Phys. Rev. B 51, 12149 (1995)

    Article  ADS  Google Scholar 

  6. T Komatsu, M Nomura, Y Kakudate and S Fujiwara, J. Mater. Chem. 6, 1799 (1996)

    Article  Google Scholar 

  7. V L Solozhenko, D Andrault, G Fiquet, M Mezouar and D C Rubie, Appl. Phys. Lett. 78, 1385 (2001)

    Article  ADS  Google Scholar 

  8. Y Zhao, D W He, L L Daemen, T D Shen, R B Schwarz, Y Zhu and T W Zerda, J. Mater. Res. 17, 3139 (2002)

    Article  ADS  Google Scholar 

  9. J Haines, J M Leger and G Bocquillon, Annu. Rev. Mater. Res. 31, 1 (2001)

    Article  ADS  Google Scholar 

  10. V V Brazhkin, A G Lyapin and R J Hemley, Philos. Magn. A  82, 231 (2002)

    Article  ADS  Google Scholar 

  11. R B Kaner, J J Gilman and S H Tolbert, Science 308, 1268 (2005)

    Article  Google Scholar 

  12. S Chen, X G Gong and S H Wei, Phys. Rev. Lett. 98, 015502 (2007)

    Article  ADS  Google Scholar 

  13. H Sun, S H Jhi, D Roundy, M L Cohen and S G Louie, Phys. Rev. B 64, 094108 (2001)

    Article  ADS  Google Scholar 

  14. J C Zheng, H Q Wang, A T S Wee and C H A Huan, Phys. Rev. B 66, 092104 (2002)

    Article  ADS  Google Scholar 

  15. X X Yang, L Liu and M H Wu, J. Am. Chem. Soc. 133, 13216 (2011)

    Article  Google Scholar 

  16. M Terrones, N Grobert and H Terrones, Carbon 40, 1665 (2002)

    Article  Google Scholar 

  17. K Raidongia, D Jagadeesan and U K Mousumi, J. Mater. Chem. 18, 83 (2008)

    Article  Google Scholar 

  18. W L Wang, X D Bai, K H Liu and Z Xu, J. Am. Chem. Soc. 128, 6530 (2006)

    Article  Google Scholar 

  19. R Rostamoghli, M Vakilib, A Banaeia, E Pourbashir and K Jalalierad, Chem. Rev. Lett. 1, 31 (2018)

    Google Scholar 

  20. H G Rauf, E A Mahmood, S Majedi and M Sofi, Chem. Rev. Lett. 2, 140 (2019)

    Google Scholar 

  21. K Nejati, A Hosseinian, A Bekhradnia, E Vessally and L Edjlali, J. Mol. Graph. Mod. 74, 1 (2017)

    Article  Google Scholar 

  22. K Nejati, A Hosseinian, L Edjlali and E Vessally, J. Mol. Liq. 229, 167 (2017)

    Article  Google Scholar 

  23. A A Peyghan, M T Baei, M Moghimi and S Hashemian, J. Clust. Sci. 24, 49 (2013)

    Article  Google Scholar 

  24. J Beheshtian, A A Peyghan and Z Bagheri, J. Mol. Model. 19, 833 (2013)

    Article  Google Scholar 

  25. V K Thakur and S I Voicu, Carbohydr. Polym. 146, 148 (2016)

    Article  Google Scholar 

  26. M Miculescu, V K Thakur, F Miculescu and S I Voicu, Polym. Adv. Technol. 27, 844 (2016)

    Article  Google Scholar 

  27. M C Corobea, O Muhulet, F Miculescu, I V Antoniac, Z Vuluga, D Florea, D M Vuluga, M Butnaru, D Ivanov and S I Voicu, Polym. Adv. Technol. 27, 1586 (2016)

    Article  Google Scholar 

  28. A Bhati, A Singh, M Tripathi and S Kumar, Int. J. Photoenergy 2016, 2583821 (2016)

    Article  Google Scholar 

  29. I Kholmanov, J Kim, E Ou, R S Ruoff and L Shi, ACS Nano 9, 11699 (2015)

    Article  Google Scholar 

  30. I N Kholmanov, C W Magnuson, R Piner, J Y Kim, A E Aliev, C Tan, T Y Kim, A A Zakhidov, G Sberveglieri, R H Baughman and R S Ruoff, Adv. Mater. 27, 3053 (2015)

    Article  Google Scholar 

  31. M Ionita, E Vasile, L E Crica, S I Voicu, A M Pandele, S Dinescu, L Predoiu, B Galateanu, A Hermenean and M Costache, Compos. Part B Eng. 72, 108 (2015)

    Article  Google Scholar 

  32. M Ionita, L E Crica, S I Voicu, A M Pandele and H Iovu, Polym. Adv. Technol. 27, 350 (2016)

    Article  Google Scholar 

  33. S Zhang, W K Liu and R S Ruoff, Nano Lett. 4, 293 (2004)

    Article  ADS  Google Scholar 

  34. I Anastopoulos, V A Anagnostopoulos, A Bhatnagar, A C Mitropoulos and G Z Kyzas, Chem. Ecol. 33, 572 (2017)

    Article  Google Scholar 

  35. M R Mananghaya, J. Korean Chem. Soc. 56, 34 (2012)

    Article  Google Scholar 

  36. M Mananghaya, L P Belo and A Beltran, Mater. Chem. Phys. 180, 357 (2016)

    Article  Google Scholar 

  37. M Adamska and U Narkiewicz, J. Fluor. Chem. 200, 179 (2017)

    Article  Google Scholar 

  38. A R Chowdhuri, T Singh, S K Ghosh and S K Sahu, ACS Appl. Mater. Interfaces 8, 16573 (2016)

    Article  Google Scholar 

  39. M Tuerhong, Y Xu and X B Yin, Chin. J. Anal. Chem. 45, 139 (2017)

    Article  Google Scholar 

  40. C Liu, P Zhang, X Zhai, F Tian, W Li, J Yang, Y Liu, H Wang, W Wang and W Liu, Biomaterials 33, 3604 (2012)

    Article  Google Scholar 

  41. S Zhu, J Zhang, C Qiao, S Tang, Y Li, W Yuan, B Li, L Tian, F Liu, R Hu, H Gao, H Wei, H Zhang, H Sun and B Yang, Chem. Commun. 47, 6858 (2011)

    Article  Google Scholar 

  42. S K Bhunia, A Saha, A R Maity, S C Ray and N R Jana, Sci. Rep. 3, 1 (2013)

    Article  Google Scholar 

  43. H Ali, S K Bhunia, C Dalal and N R Jana, ACS Appl. Mater. Interfaces 8, 9305 (2016)

    Article  Google Scholar 

  44. J Lahaye, G Nansé, A Bagreev and V Strelko, Carbon N.Y. 37, 585 (1999)

    Article  Google Scholar 

  45. M R J Sarvestania, R Ahmadib and B F Rik, Chem. Rev. Lett. 3, 175 (2020)

    Google Scholar 

  46. J O Hwang, J S Park, D S Choi, J Y Kim, S H Lee, K E Lee, Y H Kim, M H Song, S Yoo and S O Kim, ACS Nano 6, 159 (2012)

    Article  Google Scholar 

  47. X Wang, X Li, L Zhang, Y Yoon, P K Weber, H Wang, J Guo and H Dai, Science 324, 768 (2009)

    Article  ADS  Google Scholar 

  48. S A Siadati and S Rezazadeh, Chem. Rev. Lett. 1, 77 (2018)

    Google Scholar 

  49. E Babanezhad and A Beheshti, Chem. Rev. Lett. 1, 82 (2018)

    Google Scholar 

  50. O Hod, J. Chem. Theory Comput. 8, 1360 (2012)

    Article  Google Scholar 

  51. Z Weng-Sieh, K Cherrey, N G Chopra, X Blasé, Y Miyamoto and A Rubio, Phys. Rev. B 15, 11229 (1995)

    Article  ADS  Google Scholar 

  52. D Golberg, Y Bando, P Dorozhkin and Z C Dong, M.R.S. Bull. 29, 38 (2004)

    Article  Google Scholar 

  53. Y Zhang, H Gu, K Suenaga and S Iijima, Chem. Phys. Lett. 279, 264 (1997)

    Article  ADS  Google Scholar 

  54. X Blasé, J C Charlier, A V De and R Car, Appl. Phys. A 68, 293 (1999)

    Article  ADS  Google Scholar 

  55. R Z Ma, D Golberg, Y Bando and T Sasaki, Phil. Trans. R. Soc. Lond. 362, 2161 (2004)

    Article  ADS  Google Scholar 

  56. W L Wang et al, J. Am. Chem. Soc. 128, 6530 (2006)

    Article  Google Scholar 

  57. E Vessally, S Soleimani-Amiri, A Hosseinian, L Edjlal and A Bekhradnia, Physica E 87, 308 (2017)

    Article  ADS  Google Scholar 

  58. F Behmagham, E Vessally, B Massoumi, A Hosseinian and L Edjlal, Superlatt. Microst. 100, 350 (2016)

    Article  ADS  Google Scholar 

  59. E Vessally, S Soleimani-Amiri, A Hosseinian, L Edjlali and A Bekhradnia, Appl. Surf. Sci. 396, 740 (2017)

    Article  ADS  Google Scholar 

  60. L Safari, E Vessally, A Bekhradnia, A Hosseinian and L Edjlali, Thin Solid Films 623, 157 (2017)

    Article  ADS  Google Scholar 

  61. P Srivastava, V Sharma and N K Jaiswal, Microelectron. Eng. 146, 62 (2015)

    Article  Google Scholar 

  62. A Soltani, M T Baei, A Ghasemi, E T Lemeski and K H Amirabadi, Superlatt. Microst. 75, 564 (2014)

    Article  ADS  Google Scholar 

  63. A K Srivastava, S K Pandey and N Misra, J. Nanostruct. Chem. 6, 103 (2016)

    Article  Google Scholar 

  64. H Ji, P Du, D Zhao, S Li, F Sun, E C Duin and W Liu, Environmental 263, 118357 (2020)

    Google Scholar 

  65. C Dang, F Sun, H Jiang, T Huang, W Liu, X Chen and H Ji, J. Hazardous Mater. 400, 123225 (2020)

    Article  Google Scholar 

  66. J Niu, H Lin, C Gong and X Sun, Environ. Sci. Technol. 47, 14341 (2013)

    Article  ADS  Google Scholar 

  67. H Ji, T Wang, T Huang, B Lai and W Liu, J. Cleaner Production 278, 123924 (2021)

    Article  Google Scholar 

  68. H Ji, W Liu, F Sun, T Huang, L Chen, Y Liu, J Qi, C Xie and D Zhao, Chem. Eng. J. (2021)

  69. T Oku, M Kuno, H Kitahara and I Narita, Int. J. Inorg. Mater. 3, 597 (2001)

    Article  Google Scholar 

  70. E Vessally, M D Esrafili, R Nurazar, P Nematollahi and A Bekhradnia, Struc. Chem. 28, 735 (2017)

  71. T Oku, I Narita, A Nishiwaki and N Koi, Defect. Diff. Forum 226, 113 (2004)

  72. M J Frisch et al, Gaussian 09, Revision A02, Gaussian, Inc., Wallingford (2009)

    Google Scholar 

  73. R Keith, A Todd, A Millam and J M Semichem, GaussView, Version 6, Dennington, Inc., Shawnee Mission, KS (2016)

  74. A D Becke, Phys. Rev. A 38, 3098 (1988)

    Article  ADS  Google Scholar 

  75. C Lee, W Yang and R G Parr, Phys. Rev. B 37, 785 (1988)

    Article  ADS  Google Scholar 

  76. L Chen, C Xu, X F Zhang and T Zhou, Physica E 41, 852 (2009)

    Article  ADS  Google Scholar 

  77. A S Rad, J. Alloys Compd. 682, 345 (2016)

    Article  Google Scholar 

  78. A S Rad and D Zareyee, Vacuum 130, 113 (2016)

    Article  ADS  Google Scholar 

  79. L H Gan and J Q Zhao, Physica E 41, 1249 (2009)

    Article  ADS  Google Scholar 

  80. A S Rad, Physica E 83, 135 (2016)

    Article  ADS  Google Scholar 

  81. A S Rad and K Ayub, Thin Solid Films 612, 179 (2016)

    Article  ADS  Google Scholar 

  82. G I Csonka, J. Mol. Struct. 584, 1 (2002)

    Article  Google Scholar 

  83. G Winnewisser, A G Maki and D R Johnson, J. Mol. Spectrosc. 39, 149 (1971)

    Article  ADS  Google Scholar 

  84. W Harshbarger, G H Lee, R F Porter and S H Bauer, Inorganic Chem. 8, 1683 (1969)

    Article  Google Scholar 

  85. R G Parr and R G Pearson, J. Am. Chem. Soc. 105, 7512 (1983)

    Article  Google Scholar 

  86. R G Parr, L V Szentpály and S Liu, J. Am. Chem. Soc. 121, 1922 (1999)

    Article  Google Scholar 

  87. D L Strout, J. Phys. Chem. A 104, 3364 (2000)

    Article  Google Scholar 

  88. R Hoffmann, P V R Schleyer and H F Schaefer III, Angew. Chem. 47, 7164 (2008)

    Article  Google Scholar 

  89. H Li, S Zhu, M Zhang, P Wu, J Pang, W Zhu, W Jiang and H Li, ACS Omega 2, 5385 (2017)

    Article  Google Scholar 

  90. H Li, R Y Tay, S H Tsang, L Jing, M Zhu, F N Leong and E H T Teo, RSC Adv. 7, 12511 (2017)

    Article  ADS  Google Scholar 

  91. G Zhang, Z Liu, L Zhang, L Jing and K Shi, J. Chem. Sci. 125, 1169 (2013)

    Article  Google Scholar 

  92. Y K Yap, S Kida, T Aoyama, Y Mori and T Sasaki, Appl. Phys. Lett. 73, 915 (1998)

    Article  ADS  Google Scholar 

  93. Y K Yap, S Kida, Y Wada, M Yoshimura, Y Mori and T Sasaki, Diam. Relat. Mater. 9, 1228 (2000)

    Article  ADS  Google Scholar 

  94. L Antonov and S Stoyanov, Appl. Spectrosc. 47, 1030 (1993)

    Article  ADS  Google Scholar 

  95. L Antonov and D Nedeltcheva, Chem. Soc. Rev. 29, 217 (2000)

    Article  Google Scholar 

  96. A K Srivastava and N Misra, New J. Chem. 39, 2483 (2015)

    Article  Google Scholar 

  97. A K Srivastava and N Misra, Chem. Phys. Lett. 625, 5 (2015)

    Article  ADS  Google Scholar 

  98. A K Srivastava, S K Pandey and N Misra, Theor. Chem. Acc. 135, 1 (2016)

    Article  Google Scholar 

  99. M Solimannejad and M Noormohammadbeigi, J. Iran. Chem. Soc. 14, 471 (2017)

    Article  Google Scholar 

  100. M Rezaei-Sameti and N J Jukar, J. Nanostruct. Chem. 7, 293 (2017)

  101. M Kamalian, A Abbasi and Y Seyed Jalili, Int. J. Nano Dimens. 7, 329 (2016)

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Acknowledgements

Dr Ambrish Kumar Srivastava acknowledges UGC, New Delhi, India for Start-Up Grant [30-466/2019 (BSR)]. Ratnesh Kumar acknowledges UGC, New Delhi, India for junior research fellowship [grant number 34009/(NET-DEC.2014)].

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Authors and Affiliations

  1. Department of Physics, University of Lucknow, University Road, Lucknow, 226 007, India

    Abhishek Kumar, Ratnesh Kumar & Neeraj Misra

  2. Department of Physics, Deen Dayal Upadhyaya Gorakhpur University, Civil Lines, Gorakhpur, 273 009, India

    Harshita Srivastava, Jitendra Kumar Tripathi & Ambrish Kumar Srivastava

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  1. Abhishek Kumar
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Kumar, A., Kumar, R., Misra, N. et al. Electronic structures and properties of small \((\hbox {BCN})_{x}\) (x =1–5) clusters and \((\hbox {BCN})_{12}\) nanotube. Pramana - J Phys 96, 12 (2022). https://doi.org/10.1007/s12043-021-02247-1

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