C4H6 Adsorption on the Surface of a BN Nanotube: DFT Studies
Adsorption of a boron nitride nanotube (BNNT) was
examined toward ethylacetylene (C4H6) 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 ethylacetylene
the pristine nanotubes is about -1.60kcal/mol. But when nanotube has
been doped with Si and Al atoms, the adsorption energy of
ethylacetylene molecule was increased. Calculation showed that
when the nanotube is doping by Al, the adsorption energy is about -
24.19kcal/mol and also the amount of HOMO/LUMO energy gap
(Eg) will reduce significantly. Boron nitride nanotube is a suitable
adsorbent for ethylacetylene and can be used in separation processes
ethylacetylene. It is seem that nanotube (BNNT) is a suitable
semiconductor after doping, and the doped BNNT in the presence of
ethylacetylene an electrical signal is generating directly and therefore
can potentially be used for ethylacetylene sensors.
[1] S.Iijima, Science of Fullerenes and carbon nanotubes, Nature, 1991, pp.
354, 56 [2] G.Hummer, Water, protonund ion transport:from nanotubes to proteins
,Mol.Phys.2007, pp.105,201
[3] B.E. Zhu,Z.Y. Pan,M.Hou,D.Cheng,andY.X.Wang Melting behavior of
gold nanowires in carbon, Mol.Phys.2011, pp.109,527
[4] F.R. Hung, G. Dudziak, M. Sliwinska-Barthkowiak, and K.E.Gubbins,
Freezing/melting behavior within carbon nanotubes. Mol.Phys.2004,
pp.102, 223
[5] D.W.H. Fam, Al. Palaniappan, A.I.Y. Tok, B.Liedberg, and S.M.
Moochhala, Sens. A review on technological aspects in fluencing
commercializatior of carbon nanotube sensors. Actuators B: Chem.
2011, pp.157.
[6] 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, pp.35
[7] 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. 204,
pp.393, 179
[8] 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, pp.408, 145.
[9] S.Erkoc, Molecukar-dynamics simulation of structure and thermal
behavior of boron nitride nanotube, J.Mol.Struct. 2001, pp.542, 899.
[10] M.S.Dresselhaus, G.Dresselhaus, and P.C Eklund, Science of Fullerenes
and carbon nanotubes. Academic Press: San Diego, CA.1996.
[11] A.Rubio, J.Corkill, and M.L.Cohen, Experimental identification of ptype
conduction in fluoridized boron nitride nanotube.phys. Rev.1994,
pp. B, 49, 5081
[12] M. Ouyang, J. Hang,and C.M.Lieber, STM studies of single-walled
carbon nanotubes.Acc. Chem. Res.2002, pp., 35, 1081
[13] C.L.Kane, and E.J.Mele, Vibrational effects in the linear conductance of
carbon nanotubes. Phys. Rev.Lett, 1997, pp.78, 1932
[14] M. Moghimi, M.T. Baei, nanostructures study of chemisorptions of O2
molecule on Al(100) surface, Journal of Saudi chemical society,2012,
pp. 37,45-53
[15] A. A. Peyghan, S. Yourdkhani, M.Noei, Working Mechanism of a BC3
Nanotube Carbon Monoxide Gas Sensor, Commun. Theor. Phys, 2013,
pp.60, 138-145
[16] J.Beheshtian,M.Noei,H.Soleymanabadi,A.A.Peyghan,Aamonia
monitoring by carbon nitride nanotubes:A density functional study,Thin
solid films ,2013, pp.534, 650-654
[17] 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, pp.174, 235-244
[18] M.Schmidt et al, general atomic and molecular electronic structure
system, J.Comput.Chem,1993, pp.14
[19] F.J. Owens, Increasing the B/N ratio in boron nitride nanoribbons a
possible approach dilute magnetic semiconductors. Mol.Phys. 2011, pp.
109, 1527.
[20] A.A. Fokin and P.R. Schreiner, Band gap tuning in nanodiamonds: first
principle computational studies. Mol.Phys. 2009, pp.107, 823.
[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, pp.259, 631.
[1] S.Iijima, Science of Fullerenes and carbon nanotubes, Nature, 1991, pp.
354, 56 [2] G.Hummer, Water, protonund ion transport:from nanotubes to proteins
,Mol.Phys.2007, pp.105,201
[3] B.E. Zhu,Z.Y. Pan,M.Hou,D.Cheng,andY.X.Wang Melting behavior of
gold nanowires in carbon, Mol.Phys.2011, pp.109,527
[4] F.R. Hung, G. Dudziak, M. Sliwinska-Barthkowiak, and K.E.Gubbins,
Freezing/melting behavior within carbon nanotubes. Mol.Phys.2004,
pp.102, 223
[5] D.W.H. Fam, Al. Palaniappan, A.I.Y. Tok, B.Liedberg, and S.M.
Moochhala, Sens. A review on technological aspects in fluencing
commercializatior of carbon nanotube sensors. Actuators B: Chem.
2011, pp.157.
[6] 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, pp.35
[7] 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. 204,
pp.393, 179
[8] 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, pp.408, 145.
[9] S.Erkoc, Molecukar-dynamics simulation of structure and thermal
behavior of boron nitride nanotube, J.Mol.Struct. 2001, pp.542, 899.
[10] M.S.Dresselhaus, G.Dresselhaus, and P.C Eklund, Science of Fullerenes
and carbon nanotubes. Academic Press: San Diego, CA.1996.
[11] A.Rubio, J.Corkill, and M.L.Cohen, Experimental identification of ptype
conduction in fluoridized boron nitride nanotube.phys. Rev.1994,
pp. B, 49, 5081
[12] M. Ouyang, J. Hang,and C.M.Lieber, STM studies of single-walled
carbon nanotubes.Acc. Chem. Res.2002, pp., 35, 1081
[13] C.L.Kane, and E.J.Mele, Vibrational effects in the linear conductance of
carbon nanotubes. Phys. Rev.Lett, 1997, pp.78, 1932
[14] M. Moghimi, M.T. Baei, nanostructures study of chemisorptions of O2
molecule on Al(100) surface, Journal of Saudi chemical society,2012,
pp. 37,45-53
[15] A. A. Peyghan, S. Yourdkhani, M.Noei, Working Mechanism of a BC3
Nanotube Carbon Monoxide Gas Sensor, Commun. Theor. Phys, 2013,
pp.60, 138-145
[16] J.Beheshtian,M.Noei,H.Soleymanabadi,A.A.Peyghan,Aamonia
monitoring by carbon nitride nanotubes:A density functional study,Thin
solid films ,2013, pp.534, 650-654
[17] 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, pp.174, 235-244
[18] M.Schmidt et al, general atomic and molecular electronic structure
system, J.Comput.Chem,1993, pp.14
[19] F.J. Owens, Increasing the B/N ratio in boron nitride nanoribbons a
possible approach dilute magnetic semiconductors. Mol.Phys. 2011, pp.
109, 1527.
[20] A.A. Fokin and P.R. Schreiner, Band gap tuning in nanodiamonds: first
principle computational studies. Mol.Phys. 2009, pp.107, 823.
[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, pp.259, 631.
@article{"International Journal of Chemical, Materials and Biomolecular Sciences:68949", author = "Maziar Noei", title = "C4H6 Adsorption on the Surface of a BN Nanotube: DFT Studies", abstract = "Adsorption of a boron nitride nanotube (BNNT) was
examined toward ethylacetylene (C4H6) 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 ethylacetylene
the pristine nanotubes is about -1.60kcal/mol. But when nanotube has
been doped with Si and Al atoms, the adsorption energy of
ethylacetylene molecule was increased. Calculation showed that
when the nanotube is doping by Al, the adsorption energy is about -
24.19kcal/mol and also the amount of HOMO/LUMO energy gap
(Eg) will reduce significantly. Boron nitride nanotube is a suitable
adsorbent for ethylacetylene and can be used in separation processes
ethylacetylene. It is seem that nanotube (BNNT) is a suitable
semiconductor after doping, and the doped BNNT in the presence of
ethylacetylene an electrical signal is generating directly and therefore
can potentially be used for ethylacetylene sensors.
", keywords = "Sensor, Nanotube, DFT, Ethylacetylene.", volume = "9", number = "2", pages = "274-4", }
