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Document Type : Research Paper


1 Department of Chemistry, College of Chemical engineering , Mahshahr Branch, Islamic Azad University, Mahshahr, Iran

2 2Department of Chemistry, College of chemistry, Shahr-E-Rey Branch, Islamic Azad University, Tehran, Iran

3 Department of Chemistry, College of chemistry, Shahr-E-Rey Branch, Islamic Azad University, Tehran, Iran


Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward hydroquinone (C6H4(OH)2) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G(d) level, and it was found that the adsorption energy (Ead) of hydroquinone on the pristine nanotube is  a bout -7.77kcal/mol. But when nanotubes have been doped with Si and Al atomes, the adsorption energy of hydroquinone molecule was increased. Calculation showed that when the nanotube is doping by Al, the adsorption energy is about -19.70kcal/mol and also the amount of HOMO/LUMO energy gap (Eg) will reduce significantly. Boron nitride nanotube is a suitable adsorbent for  hydroquinone  and can be use in separation processes hydroquinone. It is seem that nanotube (BNNT) is a suitable semiconductor after doping, and the doped BNNT in the presence of hydroquinone an electrical signal is generating directly and therefore can potentially be used for hydroquinone sensors.


[1] J. Varagnal, M.Eckroth, D.Bushey, G.J. Eastman, C.I. Klingsberg, A.Spiro, L. Wainwright. Hydroquinone, resorcinol, and catechol, third ed. Kirk-Othmer Encyclopedia of chemical technology, 1981, vol 13,New York,pp 39
[2]P.J. Deisinger, T. Hill, J.C. English, Human exposure to naturally occurring hydroquinone . Journal of Toxicology and Environmental Health, 1996,47, 31
[3]S.Iijima, Science of Fullerenes and carbon nanotubes,Nature, 1991,354,56
[4]G.Hummer,Water, protonund ion transport:from nanotubes to proteins ,Mol.Phys. 2007,105,201
[5]B.E. Zhu,Z.Y. Pan,M.Hou,D.Cheng,andY.X.Wang Melting behavior of gold nanowires in carbon,Mol.Phys. 2011,109,527
[6]F.R. Hung, G. Dudziak, M. Sliwinska-Barthkowiak, and K.E.Gubbins,Freezing/melting behavior within carbon nanotubes. Mol.Phys. 2004,102,223
[7]D.W.H. Fam, Al. Palaniappan, A.I.Y. Tok, B.Liedberg, and S.M.Moochhala,Sens. Areview on technological aspects in fluencingcommercializatior of carbon nanotube sensors. Actuators B: Chem. 2011,157
[8]I.Cabria, M.J.Lopez, and J.A.Alonso, Comp. Mater. Density Functional calculations of hydrogen adsorption on boron nanotubes and boron sheets. Sci. 2006,35, 238
[9]S.Hou, Z.Shen, J. Zhang, X.Zhao, and Z.Xue, Abinitio calculations on the open end of single-walled BN nanotube.Chem. Phys.Lett. 2004,393,179
 [10]M. Zhang ,Z-M. Su, L-Kyan, Y-QQiu, G-H. Chen, and Wang, R.-S. Theoreticar interpretation of different nanotube morphologies among Group lll (B,Al,Ga)nitrides. Chem. Phys.Lett. 2005,408,145
[11] S.Erkoc, Molecukar-dynamics simulation of structure and thermal behavior of boron nitride nanotube, J.Mol.Struct. 2001,542,899
[12]  M.S.Dresselhaus, G.Dresselhaus, and P.C Eklund,  Science of Fullerenes and carbon nanotubes. Academic Press: San Diego,CA.1996                                    
[13]   A.Rubio,  J.Corkill,  and M.L.Cohen, Experimental identification of p-type conduction in fluoridized boron nitride nanotube.phys. Rev. B, 1994,49,5081
[14] M. Ouyang, J. Hang,and C.M.Lieber, STM studies of single-walled carbon nanotubes.Acc. Chem. Res, 2002,35,1081
 [15]  C.L.Kane,  and E.J.Mele,Vibrational effects in the linear conductance of carbon nanotubes. Phys. Rev.Lett, 1997,78,1932
[16] M.Moghimi,M.T.Baei, nanostructures study of chemisorptions of O2 molecule on Al(100) surface,Journal of Saudi chemical society, 2012, 37,45-53
[17] A. A. Peyghan, S. Yourdkhani, M.Noei, Working Mechanism of a BC3 Nanotube Carbon Monoxide Gas Sensor, Commun. Theor. Phys, 2013,60 ,138-145
[18]J.Beheshtian,M.Noei,H.Soleymanabadi,A.A.Peyghan,Aamonia monitoring by carbon nitride nanotubes:A density functional study,Thin solid films , 2013,534,650-654
[19]M.Noei,A.A.Salari,N.Ahmadaghaei,Z.Bagheri,A.A.Peyghan, DFT study of the dissociative adsorption of HF  on an AlN nanotube,C.R.Chimie, 2013, 174,235-244
[20]M.Schmidt et al,general atomic and molecular electronic structure system,J.Comput.Chem,14,1993
[21]J. Beheshtian, A.A. Peygan, and Z.Bagheri, Appl. Surf. Electronic Respone of nano-sized cages of Zno and Mgo to presence of Nitric  oxide. Sci,2012,259, 631
[22] F.J. Owens, Increasing the B/N ratio in boron nitride nanoribbons a possible approach dilute magnetic semiconductors. Mol.Phys. 2011,109, 1527
[23]A.A. Fokin and P.R. Schreiner, Band gap tuning in nanodiamonds :first principle computational studies. Mol.Phys. 2009,107,823