Abstract
The effect of water molecule adsorption on the surface of (5,0) zigzag boron nitride nanotube was studied by density functional theory calculations. Geometrical optimizations were carried out at the B3LYP/6-31+G* level of theory. Six different configurations of water molecule(s) adsorption process including monomer (1WB and 1WN), dimer (2WB, 2WNN, and 2WBN), and trimer (3WB) clusters were obtained. The strengths of interactions were analyzed by the equilibrium geometries, binding energies, and charge transfer. The natural bonding analysis was also performed to investigate electronic properties. The results reveal that the adsorption of water is more favorable as the water cluster size increases.
Similar content being viewed by others
References
Rubio A, Corkill JL, Cohen ML (1994) Phys Rev B 49:5081
Goldberg D, Bando Y, Han W, Kurashima K, Sato T (1999) Chem Phys Lett 308:337
Blase X, Rubio A, Louie SG, Cohen ML (1994) Europhys Lett 28:335
Fuentes G, Borowiak-Palen E, Pichler T, Liu X, Graff A, Behr G, Kalenczuk RJ, Knupfer M (2003) J Phys Rev B 67:35429
Golberg D, Mitome M, Bando Y et al (2007) Appl Phys Matter Sci Proc 88:347
Murata K, Mitsuoka K, Hirai T, Walz T, Agre P, Heymann JB, Engel A, Fujiyoshi Y (2000) Nature 407:599
Koga K, Gao GT, Tanaka H, Zeng XC (2001) Nature 412:802
Hummer G, Rasaiah JC, Noworyta JP (2001) Nature 414:188
Kolesnikov AI, Zanotti JM, Loong CK, Thiyagarajan P, Moravsky AP, Loutfy RO, Burnham CJ (2004) Phys Rev Lett 93:035503
Gogotsi Y, Libera JA, Yazicioglu AG, Megaridis CM (2001) Appl Phys Lett 79:1021
Holt JK, Park HG, Wang Y, Stadermann M, Artyukhin AB, Grigoropoulos CP, Noy A, Bakajin O (2006) Science 312:1034
Naguib N, Ye H, Gogotsi Y, Yazicioglu AG, Megaridis CM, Yoshimura M (2004) Nano Lett 4:2237
Majumder M, Chopra N, Andrews R, Hinds BJ (2005) Nature 438:44
Zhao Y, Song L, Deng K, Liu Z, Zhang Z, Yang Y, Wang C, Yang H, Jin A, Luo Q, Gu C, Xie S, Sun L (2008) Adv Mater 20:1772
Mashl RJ, Joseph S, Aluru NR, Jakobsson E (2003) Nano Lett 3:589
Feng C, Zhang RQ, Dong SL, Niehaus TA, Frauenheim T (2007) J Phys Chem C 111:14131
Rasaiah JC, Garde S, Hummer G (2008) Annu Rev Phys Chem 59:713
Byl O, Liu JC, Wang Y, Yim WL, Johnson JK, Yates JT (2006) J Am Chem Soc 128:12090
Maniwa Y, Matsuda K, Kyakuno H, Ogasawara S, Hibi T, Kadowaki H, Suzuki S, Achiba Y, Kataura H (2007) Nat Mater 6:135
Takaiwa D, Hatano I, Koga K, Tanaka H (2008) Proc Natl Acad Sci USA 105:39
Hanasaki I, Nakamura A, Yonebayashi T, Kawano S (2008) J Phys Condens Matter 20:015213
Ellison MD, Good AP, Kinnaman CS, Padgett NE (2005) J Phys Chem B 109:10640
Zangi R (2004) J Phys Condes Matter 16:5371
Gelb LD, Gubbins KE, Radhakrishnan R, Sliwinska-Bartkowiak M (1999) Rep Prog Phys 62:1573
Muller-Dethlefs K, Hobza P (2000) Chem Rev 100:143
Ugalde JM, Alkorta I, Elguero J (2000) Angew Chem Int Ed 39:717
Won CY, Aluru NR (2007) J Am Chem Soc 129:2748
Won CY, Aluru NR (2008) J Phys Chem C 112:1812
An W, Wu X, Yang JL, Zeng XC (2007) J Phys Chem C 111:14105
Roohi H, Bagheri S (2008) J Mol Struct Theochem 856:46
Boys SF, Bernardi F (1970) Mol Phys 19:553
Reed A, Curtiss L, Weinhold F (1988) Chem Rev 88:899
Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski J, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, AlLaham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PM, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (1998) Gaussian Inc Pittsburgh PA
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Beheshtian, J., Behzadi, H., Esrafili, M.D. et al. A computational study of water adsorption on boron nitride nanotube. Struct Chem 21, 903–908 (2010). https://doi.org/10.1007/s11224-010-9605-y
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s11224-010-9605-y