J. M. Matxain, L.A. Eriksson, J.M. Mercero, X. Lopez, M. Piris, J.M. Ugalde, J. Poater, E. Matito, M. Sola, “New Solids Based on B12N12 Fullerenes, J. Phys. Chem. C 111, 13354–13360,2007.
 A. Soltani, M. Bezi Javan, “Carbon monoxide interactions with pure and doped B11XN12 (X = Mg, Ge, Ga) nano-clusters: a theoretical study, RSC Adv. 5, 90621–90631, 2015.
 A. V. Pokropivny, “Structure of the boron nitride E-phase: diamond lattice of B12N12 fullerenes, Diam. Relat. Mater. 15, 1492–1495, 2006.
 T. Oku, A. Nishiwaki, I. Narita, “Formation and atomic structure of B12N12 nanocage clusters studied by mass spectrometry and cluster calculation, Sci. Technol. Adv. Mater. 5, 635–638, 2005.
 D. Farmanzadeh, S. Ghazanfary, BNNTs under the influence of external electric field as potential new drug delivery vehicle of Glu, Lys, Gly and Ser amino acids: a first principles ,study, Appl. Surf. Sci. 320, 391–399, 2014.
 M.D. Ganji, H. Yazdani, A. Mirnejad, “B36N36 fullerene-like nanocages: A novel material for drug delivery, Physica E 42, 2184–2189, 2010.
 J. Beheshtian, A. Ahmadi Peyghan, Z. Bagheri, “Detection of phosgene by Sc-doped BN nanotubes: a DFT study, Sens. Actuators, B, 171–172, 846–852, 2012.
 A. Soltani, A. Varasteh Moradi, M. Bahari, A. Masoodi, S. Shojaee, “Computational investigation of the electronic and structural properties of CN radical on the pristine and Al-doped (6, 0) BN nanotubes, Physica B. 430, 20–26, 2013.
 A. Soltani, N. Ahmadian, A. Amirazami, A. Masoodi, E. Tazikeh Lemeski, Ali Varasteh Moradi, “Theoretical investigation of OCN− adsorption onto boron nitride nanotubes, Appl. Surf. Sci. 261, 262–267, 2012.
 M. Bezi Javan, A. Soltani, E.Tazikeh Lemeski, A.A. Ahmadi, A. S. Moazen Rad, “Interaction of B12N12 nano-cage with cysteine through various functionalities : a DFT study, Superlati. Microst. 100, 24–37,2016.
 A. Abbasi, “Exploration of the adsorption of caffeine molecule on the TiO2 nanostructures: A density functional theory study. J. Nanoanalysis.; 5(4), 255–276, 2018.
 K. Bakhshi, M. Amirzehni, L. Garadaghi & A. Khani Density Functional Theory Studying for Nicotine Adsorption on Nanotube to Predict Thermodynamic Properties, Fullerenes, Nanotubes and Carbon Nanostructures, Superlattices and Microstructures, 75–76, 716-724, 2014.
 K. Seino, W. G. Schmidt, M. Preuss, F. Bechstedt, “Uracil Adsorbed on Si(001): Structure and Energetics.,Physical Chemistry 107 (21), 5031–5035, 2003
 R. Majidi, A.R. Karami, “Aromatic amino acids adsorption on graphene: a density functional theory study. Struct. Chem. 26, 5–10, 2015.
 J. M. Galicia Hernández, G.H. Cocoletzi, E.C. Anota, “ DFT studies of the phenol adsorption on boron nitride sheets. J. Mol. Model. 18, 137–144, 2012.
 A. Shokuhi Rad, K. Ayub, “Adsorption of pyrrole on Al12N12, Al12P12, B12N12, and B12P12 fullerene-like nano-cages; a first principles study, Vacuum, 131, 135–141, 2016.
 A. Shokuhi Rad, K. Ayub, “Enhancement in hydrogen molecule adsorption on B12N12 nano-cluster by decoration of nickel, International J. Hydrogen. Energy, 41(47), 22182–22191, 2016.
 J. Beheshtian, Z. Bagheri, M. Kamfiroozi, A. Ahmadi, “Toxic CO detection by B12N12 nanocluster, Microelectronics. J. 42(12), 1400–1403, 2011.
 A. Shokuhi Rad, K. Ayub, “A comparative density functional theory study of guanine chemisorption on Al12N12, Al12P12, B12N12, and B12P12 nano-cages, J. Alloys and Comp. 672, 161–169, 2016.
 M. D. Esrafili, R. Nurazar, “A density functional theory study on the adsorption and decomposition of methanol on B12N12 fullerene-like nanocage, Superlat. Microstr. 67,54–60, 2014.
 J. Beheshtian, M. Kamfiroozi, Z. Bagheri, A. Ahmadi Peyghan, “B12
nano-cage as potential sensor for NO2
detection, Chinese J. Chem. Physics
 A. Soltani, M. T. Baei, E. Tazikeh Lemeski, A. A. Pahlevani, “The study of SCN−
adsorption on B12N12 and B16N16 nano-cages., Superlat. Microstr. 75
, 716–724, 2014.
 E. Shakerzadeh, “A DFT study on the formaldehyde (H2CO and (H2CO)2) monitoring using pristine B12N12 nanocluster, Physica E.78, 1–9, 2016.
 N. Abdolahi, M. Aghaei, A. Soltani, Z. Azmoodeh, H. Balakheyli, F.Heidari, “Adsorption of Celecoxib on B12N12 fullerene: Spectroscopic and DFT/TD-DFT study, Spectrochimica. Acta Part A: Molecular and Biomolecular Spectroscopy, 204, 348–353, 2018
 M. D. Esrafili, R. Nurazar, “A density functional theory study on the adsorption and decomposition of methanol on B12N12 fullerene-like nanocage, Superlat. Microstr. 67, 54–60,2014.
 A. Shokuhi Rad, K. Ayub, “O3 and SO2 sensing concept on extended surface of B12N12 nanocages modified by Nickel decoration: A comprehensive DFT study, Solid. State. Sci. 69, 22–30, 2017.
 D. Farmanzadeh, N. Askari Ardehjani, “Theoretical study of ozone adsorption on the surface of Fe, Co and Ni doped boron nitride nanosheets, Applied Sur. Sci. 444, 642–649,2018.
 K. Kalateh, A. Abdolmanafi, “Study of B12N12 and AlB11N12 fullerene as H2S absorbent and sensor by computational method, Inter. J. New Chem. 2 (5), 172–178, 2015.
 E. Vessally, R. Moladoust, S. M. Mousavi-Khoshdel, M. D. Esrafili, A. Hosseiniane, L. Edjlalif, “The ClCN adsorption on the pristine and Al-doped boron nitride nanosheet, nanocage, and nanocone: Density functional studies, Thin. Solid. Films. 645, 363–369, 2018.
 T. Movlarooy, M. Amiri Fadradi, “Adsorption of cyanogen chloride on the surface of boron nitride nanotubes for CNCl sensing, Physics. Lett. 700, 7–14, 2018.
 M. J. Frisch, et al., Gaussian 09, Revision D.01, 2009.
 M. Rezaei Sameti
, B. Amirian
, “A Quantum, NBO, RDG study the interaction of cadmium ion with the pristine, C, P and C&P doped (4,4) armchair boron nitride nanotube (BNNTs)
, Asian J. Nanosci. Mat. 1(4), 262–270, 2018.
 M. Rezaei-Sameti, P. Zarei, “NBO, AIM, HOMO–LUMO and thermodynamic investigation of the nitrate ion adsorption on the surface of pristine, Al and Ga doped BNNTs: A DFT study. Adsorption. 24, 757–767, 2018.
 M. Rakhshi, M. Mohsennia, H. Rasa, M. Rezaei Sameti, “First-principle study of ammonia molecules adsorption on boron nitride nanotubes in presence and absence of static electric field and ion field, Vacuum, 155,456–464, 2018.
 M. Rezaei-Sameti, F. Zanganeh, “A computational study of adsorption H2S gas on the surface of the pristine, Al&P-doped armchair and zigzag BNNTs, Sulfur. Chem. 38, 384–400, 2017.
 M. Rezaei-Sameti, S. Yaghoobi, “Theoretical study of adsorption of CO gas on pristine and AsGa-doped (4, 4) armchair models of BPNTs, Comp. Condensed Matter, 3, 21–29, 2015.
 N.M. O'boyle
, A. L.Tenderholt, K. M. Langer, “A library for package‐independent computational chemistry algorithms. J. Comput. Chem. 29, 839–845, 2008.
 R.F.W. Bader, “Atoms in Molecules: A Quantum Theory, Oxford University Press, Oxford, U.K., 1990.
 Y.T. Sun, P.Y. Huang, C. H. Lin, K. R. Lee, M. T. Lee, “Studying antibiotic-Membrane interactions via X-Ray diffraction and fluorescence microscopy, Biophys. J. 110, 414–418, 2015.
 S. Schmitt-Rink, D.S. Chemla & D.A.B. Miller Linear and nonlinear optical properties of semiconductor quantum wells, Adv. Physics, 38, 89–188, 1998.
 N. Adailton
, A. P. Castroa Francisco, R. Osóriobc Ricardo, B. Ternaviskd Hamilton, N. C.Valverdead, B. Baseia, “Theoretical investigations of nonlinear optical properties of two crystalline acetamides structures including polarization effects of their environment, Chem. Phys. Lett. 681,110–123, 2017
 R. Kumar, A. Kumar, V. Deval, A. Gupt, P. Tandon, P.S. Patil, P. Deshmukh, D. Chaturvedi, J. G. Watve, “Molecular structure, spectroscopic (FT-IR, FT Raman, UV, NMR and THz) investigation and hyperpolarizability studies of 3-(2-Chloro-6-fluorophenyl)-1-(2-thienyl) prop-2-en-1-one, Mole. Str. 1129, 292–304, 2017.