Document Type : Original Research Article


Department of Chemistry, Mahshahr Branch, Islamic Azad University, Mahshahr, Iran



The effect of the adsorbed thiophene (T) on the surface of (8,0) zigzag single walled boron nitride nanotubes (BNNTs) was studied using density functional theory calculations in the gas phase. Geometry optimizations were also carried out at the B3LYP/6-31G (d) level of theory. The Gaussian 09 suites of programs were used. The geometric optimization of (8, 0) BNNT-T was performed using the minimum energy criterion in six different configurations of the adsorbed thiophene on the nanotube. Our computer simulations have found that the preferred adsorption site of the molecule is at the end of the nanotube for the T component and all cases have physical interactions. The results showed an increase in polarity due to the proper distribution of electrons. It was also found that the reduction in global hardness, energy gap and electronic chemical potential due to thiophene adsorption leads to an increase in the stability of the (8,0) zigzag BNNT-T complex. In this study, natural bond analysis, global softness, ionization potential and electrophilicity index for nanotubes were calculated.

Graphical Abstract

A computational study of thiophene adsorption on boron nitride nanotube


Main Subjects

[1] A.S. Abo Dena, Z.A. Muhammud, W.M.I. Hassan, Chem. Pap., 2019, 73, 2803-2812.
[2] P.K. Chattaraj, U.Sarkar, D. Roy, Electrophilicity Index, J. Chem. Rev., 2006,106, 2065-2091.
[3] M. Rezaei‒Sameti, M. Jafari, M', Chem. Method., 2020, 4, 494-513.doi:10.33945/SAMI/CHEMM.2020.4.10
[4] M. Jalali Sarvestani, R. Ahmadi, Chem. Method., 2020, 4, 40-54. doi: 10.33945/SAMI/CHEMM.2020.1.4
[5] N. Farhami, M. Monajjemi, K. Zare, Orien. J. Chem., 2017, 33, 3024-3030,
[6] P. Geerlings, F. De Proft, W. Langenaeker,J. Chem. Rev, 2003, 103, 1793-1874.       
[7] D. Golberg,Y. Bando, Y. Hung, T. Takeshi, ACS. Nano., 2010, 4, 2979-2993.
[8] R. Ma, Y. Bando, H. Zhu, T. Sato, C.
Xu, D. Wu, J. Am. Chem. Soc., 2002, 124, 7672-7673.
[9] N. Matsunaga, J. Comput. Theor. Nanosci., 2006, 3, 957-963. (
[10] H. McKee, L. Herndon, J. Withrow, J. Anal. Chem., 1948, 20, 301-303.
[11] R. Moore, B. Greensfelder, J. Am. Chem. Soc., 1947, 69, 2008-2009.
[12] R. Parr, L. Szentplay, S.Liu, J. Am. Chem. Soc., 1999, 121, 1922-1924. .
[13] A. Rodriguez Juarez, E. Chigo Anota, H. Hernandez Cocoletzi, A. Flores Riveros, Appl. Sur. Sci., 2013, 268, 259-264.                                                                                                             
[14] A. Rubio, J. Corkill, M. Cohen, Phys. Rev B., 1994, 49, 5081-5084.
[15] N. Saikia, S. Pati, R. Deka, Appl. NanoSci., 2012, 2, 389-400.
[16] N. Buszta, J. Wojciech Depa, A. Bajek, G. Groszek, J. Chem. Pap., 2019, 73, 2885-2888.
[17] N. Priyadarshini, P. Ilaiyaraja, J. Chem. Pap., 2019, 73, 2879-2884.
[18] R. Rashidi, J. Alenezi, J. Czechowski, J. Niver, S. Mohammad, J. Chem. Pap., 2019, 73, 2845-2855.
[19]. P.Wang, S. Orimo, T. Matsusima, H. Fujii, J. Appl. Phys. Lett., 2002, 80, 318.
[20] M. Zawari, M. Haghighizadeh, M. Derakhshandeh, Z. Barmaki, N. Farhami, M. Monajjemi, J. Comput. Theo. Nanosci., 2015, 12, 5472-5478.
[21] E. Tazikeh-Lemeski, A. Soltani, M.T. Baei, M. Bezi Javan, S. Moazen Rad, J. Inter. Ads. Soc., 2018, 24, 585-593.
[22] A.A. Peyghane, M.T. Baei, M. Moghimi, S. Hashemian, J. Clust. Sci., 2013, 24, 31-47. doi: 10.1007/s10876-012-0512-9
[23] E. Chigo Anota, G.H. Cocoletzi, A. M. Garay Tapia,J. Open chem., 2015, 13, 734-742.