Cited Article: Holt JK. Fast mass transport through sub-2-nanometer carbon nanotubes
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Number of Citing Articles: 1 new records this week (1 in this e-mail)
Organization ID: 3b97d1bbc1878baed0ab183d8b03130b
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AU Beheshtian, J
Behzadi, H
Esrafili, MD
Shirvani, BB
Hadipour, NL
AF Beheshtian, Javad
Behzadi, Hadi
Esrafili, Mehdi D.
Shirvani, Bahram B.
Hadipour, Nasser L.
TI A computational study of water adsorption on boron nitride nanotube
SO STRUCTURAL CHEMISTRY
LA English
DT Article
DE Boron nitride nanotube; Density functional theory; Water; Adsorption
ID WALLED CARBON NANOTUBES; ICE NANOTUBES; CONFINEMENT; PERMEATION
AB 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.
C1 [Beheshtian, Javad; Esrafili, Mehdi D.; Shirvani, Bahram B.; Hadipour, Nasser L.] Tarbiat Modares Univ, Dept Chem, Tehran, Iran.
[Behzadi, Hadi] Islamic Azad Univ, S Tehran Branch, Dept Chem, Tehran, Iran.
RP Hadipour, NL, Tarbiat Modares Univ, Dept Chem, POB 14115-175, Tehran,
Iran.
EM hadipour@modares.ac.ir
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NR 32
TC 0
PU SPRINGER/PLENUM PUBLISHERS; 233 SPRING ST, NEW YORK, NY 10013 USA
SN 1040-0400
DI 10.1007/s11224-010-9605-y
PD OCT
VL 21
IS 5
BP 903
EP 908
SC Chemistry, Multidisciplinary; Chemistry, Physical; Crystallography
GA 651BL
UT ISI:000281899500002
ER
EF
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