Methyl Acetylene Detection by BN Nanotube: DFT Studies

Document Type: Research Paper

Authors

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

2 Department of Chemistry, College of chemistry, Omidiyeh Branch, Islamic Azad University, Omidiyeh, Iran

Abstract

Abstract: Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward (C3H4) 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 methylacetylene (C3H4) the pristine nanotubes is a bout -1.78kcal/mol. But when nanotube have been doped with Si and Al atomes, the adsorption energy of methylacetylene molecule was increased. Calculation showed that when the nanotube is doping by Al, the adsorption energy is about -22.73kcal/mol and also the amount of HOMO/LUMO energy gap (Eg) will reduce significantly. Boron nitride nanotube is a suitable adsorbent for methylacetylene and can be use in separation processes methylacetylene. It is seem that nanotube (BNNT) is a suitable semiconductor after doping, and the doped BNNT in the presence of methylacetylene an electrical signal is generating directly and therefore can potentially be used for methylacetylene sensors.

Keywords


[1]Coustenis, B. Bezard, D. Gautier, A. Marten and R. Samuelson, Icarus 89,152 (1991).
[2]Coustenis, B. Bezard and D. Gautier, Icarus80, 54 (1989).
[3]C.R. Wu, T.S.Chien,G.S.Liu, D.L,Judge and J.J. Caldwell,J.Chem.Phys91.272(1989).
[4]R.Hannel, B. Conrath, F.M. Flasar, V.Kunde, W. Maguire, J.Pearl, J. Pirraglia, R. Samuelson, L. Herath, M. Allison, D.Cruikshank, D. Gautier, P. Gierasch, L. Horn, R. Koppany and C.Ponnamperuma, Science 212, 192(1981).
[5]S.Iijima, Science of Fullerenes and carbon nanotubes,Nature354,56(1991).
[6]G.Hummer,Water, protonund ion transport:from nanotubes to proteins ,Mol.Phys.105,201(2007)
[7]B.E. Zhu,Z.Y. Pan,M.Hou,D.Cheng,andY.X.Wang Melting behavior of gold nanowires in carbon,Mol.Phys.109,527(2011)
[8] F.R. Hung, G. Dudziak, M. Sliwinska-Barthkowiak, and K.E.Gubbins,Freezing/melting behavior within carbon nanotubes. Mol.Phys.102, 223(2004).                                                        
 [9]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.157, I (2011)                              
[10]I.Cabria, M.J.Lopez, and J.A.Alonso, Comp. Mater. Density Functional calculations of hydrogen adsorption on boron nanotubes and boron sheets. Sci.35,238 (2006).                                                                  [11]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.393:179(2004).                                                                  
 [12]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.408:145(2005).           [13]S.Erkoc, Molecukar-dynamics simulation of structure and thermal behavior of boron nitride nanotube, J.Mol.Struct.542:899(2001). 
[14]M.S.Dresselhaus, G.Dresselhaus, and P.C Eklund, Science of Fullerenes and carbon nanotubes. Academic Press: San Diego,CA.(1996)                                                                       
[15] A.Rubio,  J.Corkill,  and M.L.Cohen, Experimental identification of p-type conduction in fluoridized boron nitride nanotube.phys. Rev. B,49,5081(1994).
[16]M. Ouyang, J. Hang,and C.M.Lieber, STM studies of single-walled carbon nanotubes.Acc. Chem. Res, 35,1081(2002).      
[17]C.L.Kane, and E.J.Mele,Vibrational effects in the linear conductance of carbon nanotubes. Phys. Rev.Lett,78,1932(1997).     
[18]M.Moghimi,M.T.Baei, nanostructures study of chemisorptions of O2 molecule on Al(100) surface,Journal of Saudi chemical society, 37,45-53(2012)
[19]A. A. Peyghan, S. Yourdkhani, M.Noei, Working Mechanism of a BC3 Nanotube Carbon Monoxide Gas Sensor, Commun. Theor. Phys, 60 ,138-145(2013)
[20]J.Beheshtian,M.Noei,H.Soleymanabadi,A.A.Peyghan,Aamonia monitoring by carbon nitride nanotubes:A density functional study,Thin solid films ,534, 650-654(2013)
 [21]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, 1 74, 235-244(2013)
[22]M.Schmidt et al,general atomic and molecular electronic structure system,J.Comput.Chem,14(1993)
[23]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. Sci259, 631 (2012).                                                                                                               
[24]F.J. Owens, Increasing the B/N ratio in boron nitride nanoribbons a possible approach dilute magnetic semiconductors. Mol.Phys.109, 1527 (2011).                                                                
[25]A.A. Fokin and P.R. Schreiner, Band gap tuning in nanodiamonds : first principle computational studies. Mol.Phys.107, 823 (2009)