Cited Article: Majumder M. Nanoscale hydrodynamics - Enhanced flow in carbon nanotubes
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Number of Citing Articles: 1 new records this week (1 in this e-mail)
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Title:
A computational study of water adsorption on boron nitride nanotube
Authors:
Beheshtian, J; Behzadi, H; Esrafili, MD; Shirvani, BB; Hadipour, NL
Author Full Names:
Beheshtian, Javad; Behzadi, Hadi; Esrafili, Mehdi D.; Shirvani, Bahram B.; Hadipour, Nasser L.
Source:
STRUCTURAL CHEMISTRY 21 (5): 903-908 OCT 2010
Language:
English
Document Type:
Article
Author Keywords:
Boron nitride nanotube; Density functional theory; Water; Adsorption
KeyWords Plus:
WALLED CARBON NANOTUBES; ICE NANOTUBES; CONFINEMENT; PERMEATION
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.
Reprint Address:
Hadipour, NL, Tarbiat Modares Univ, Dept Chem, POB 14115-175, Tehran, Iran.
Research Institution addresses:
[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
E-mail Address:
hadipour@modares.ac.ir
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Cited Reference Count:
32
Times Cited:
0
Publisher:
SPRINGER/PLENUM PUBLISHERS; 233 SPRING ST, NEW YORK, NY 10013 USA
Subject Category:
Chemistry, Multidisciplinary; Chemistry, Physical; Crystallography
ISSN:
1040-0400
DOI:
10.1007/s11224-010-9605-y
IDS Number:
651BL
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