Cited Article: Maibaum, L. A coarse-grained model of water confined in a hydrophobic tube
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Title:
First-Principles Study of Water Chains Encapsulated in Single-Walled Carbon Nanotube
Authors:
Wang, L; Zhao, JJ; Li, FY; Fang, HP; Lu, JP
Author Full Names:
Wang, Lu; Zhao, Jijun; Li, Fengyu; Fang, Haiping; Lu, Jian Ping
Source:
JOURNAL OF PHYSICAL CHEMISTRY C 113 (14): 5368-5375 APR 9 2009
Language:
English
Document Type:
Article
KeyWords Plus:
DENSITY-FUNCTIONAL THEORY; INFRARED PREDISSOCIATION SPECTRA; SIZE-SELECTED WATER; LIQUID WATER; AB-INITIO; SUPERCRITICAL WATER; MOLECULAR-BEAM; VIBRATIONAL-SPECTRA; INTERACTION ENERGY; CLUSTERS (H2O)(N)
Abstract:
Water molecules confined inside a single-walled (6, 6) carbon nanotube were investigated using density functional theory. In this narrow-sized carbon nanotube (of about 0.8 nm in diameter), the encapsulated water molecules form chain-like configurations via hydrogen bonding. As compared to the water chains in vacuum, the intramolecular charge transfer in the encapsulated water chain is enhanced and the dipole moment is reduced due to the screening effect of the carbon nanotube. The tube-molecule interaction characterized by the coupling energy is about 0.28 eV per water molecule by local density approximation and 0.1 eV by general gradient approximation; the latter one is close to the results by empirical potentials. Weak coupling between the molecular orbitals of the encapsulated water molecules and the delocalized pi electrons from the carbon nanotube was observed, implying that the tube-water interaction is not a simple effect of geometry confinement. Vibrational analysis!
revealed some unique hydrogen-bond modes for the water chains as well as red shift of the O-H stretching modes for the encapsulated water molecules with regard to the vacuum frequencies due to the tube-water interaction.
Reprint Address:
Zhao, JJ, Dalian Univ Technol, Sch Phys & Optoelect Technol, Dalian 116024, Peoples R China.
Research Institution addresses:
[Wang, Lu; Zhao, Jijun; Li, Fengyu] Dalian Univ Technol, Sch Phys & Optoelect Technol, Dalian 116024, Peoples R China; [Wang, Lu; Zhao, Jijun; Li, Fengyu] Dalian Univ Technol, Coll Adv Sci & Technol, Dalian 116024, Peoples R China; [Fang, Haiping] Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China; [Lu, Jian Ping] Univ N Carolina, Dept Phys & Astron, Chapel Hill, NC 27599 USA
E-mail Address:
zhaojj@dlut.edu.cn
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Cited Reference Count:
90
Times Cited:
0
Publisher:
AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Subject Category:
Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary
ISSN:
1932-7447
DOI:
10.1021/jp808873r
IDS Number:
427UX
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