Cited Article: Hummer, G. Water conduction through the hydrophobic channel of a carbon nanotube
Alert Expires: 09 NOV 2010
Number of Citing Articles: 3 new records this week (3 in this e-mail)
Organization ID: 3b97d1bbc1878baed0ab183d8b03130b
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Title:
Interaction of Water Molecules with Graphene: A Density Functional Theory and Molecular Dynamics Study
Authors:
Abe, S; Nagoya, Y; Watari, F; Tachikawa, H
Author Full Names:
Abe, Shigeaki; Nagoya, Yoshinori; Watari, Fumio; Tachikawa, Hiroto
Source:
JAPANESE JOURNAL OF APPLIED PHYSICS 49 (1): Art. No. 01AH07 Sp. Iss. SI 2010
Language:
English
Document Type:
Article
KeyWords Plus:
CARBON NANOTUBES; DIFFUSION DYNAMICS; AMORPHOUS-CARBON; THYMINE DIMER; SURFACE; ION
Abstract:
The evaporation processes of water from the edge region of graphene sheets was investigated by means of the direct molecular orbital-molecular dynamics (MO-MD) method at the AM1 level. Five graphenes with n = 1, 7, 19, 37, and 61 (where n is the number of benzene rings in the graphene) were examined as models of graphene sheets. The edge carbons of each graphene were terminated by hydrogen atoms. In the H2O-graphene interaction system, the oxygen atom of the water molecule binds to one or two C-H hydrogen atoms of the edge carbons. The binding energy of H2O increased gradually as a function of n and was saturated around n = 61. At low temperature (10-100 K), the water molecule was still connected to the graphene sheet, whereas the evaporation of H2O was found above 300 K. The mechanism of water evaporation is discussed on the basis of theoretical results. (C) 2010 The Japan Society of Applied Physics
Reprint Address:
Abe, S, Hokkaido Univ, Grad Sch Dent Med, Dept Biomed Dent Med & Engn, Sapporo, Hokkaido 0608586, Japan.
Research Institution addresses:
[Abe, Shigeaki; Watari, Fumio] Hokkaido Univ, Grad Sch Dent Med, Dept Biomed Dent Med & Engn, Sapporo, Hokkaido 0608586, Japan; [Nagoya, Yoshinori; Tachikawa, Hiroto] Hokkaido Univ, Grad Sch Engn, Div Mat Chem, Sapporo, Hokkaido 0608628, Japan
E-mail Address:
sabe@den.hokudai.ac.jp
Cited References:
*GAUSS INC, 2003, GAUSS 03 REV B 04.
HUMMER G, 2001, NATURE, V414, P188.
NGUYEN CV, 2002, NANO LETT, V2, P1079, DOI 10.1021/nl025689f.
NOON WH, 2002, CHEM PHYS LETT, V355, P445.
RANA M, 2007, J CHEM SCI, V119, P367.
TACHIKAWA H, 2005, J PHYS CHEM B, V109, P13255, DOI 10.1021/jp051418s.
TACHIKAWA H, 2006, J CHEM PHYS, V125, ARTN 133119.
TACHIKAWA H, 2006, J CHEM PHYS, V125, ARTN 144307.
TACHIKAWA H, 2006, J PHYS CHEM A, V110, P153, DOI 10.1021/jp0550659.
TACHIKAWA H, 2006, J PHYS CHEM B, V110, P20445, DOI 10.1021/jp0616031.
TACHIKAWA H, 2007, J CHEM PHYS, V126, ARTN 194310.
TACHIKAWA H, 2008, CHEM PHYS LETT, V462, P321, DOI 10.1016/j.cplett.2008.07.107.
TACHIKAWA H, 2008, J PHYS CHEM B, V112, P7315, DOI 10.1021/jp801564t.
TACHIKAWA H, 2008, J PHYS CHEM C, V112, P10193, DOI 10.1021/jp800398y.
WERDER T, 2001, NANO LETT, V1, P697, DOI 10.1021/nl015640u.
WERDER T, 2003, J PHYS CHEM B, V107, P1345, DOI 10.1021/jp0268112.
Cited Reference Count:
16
Times Cited:
0
Publisher:
JAPAN SOC APPLIED PHYSICS; KUDAN-KITA BUILDING 5TH FLOOR, 1-12-3 KUDAN-KITA, CHIYODA-KU, TOKYO, 102-0073, JAPAN
Subject Category:
Physics, Applied
ISSN:
0021-4922
DOI:
10.1143/JJAP.49.01AH07
IDS Number:
617NY
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Title:
Structures and Electronic States of Water Molecules on Graphene Surface: A Density Functional Theory Study
Authors:
Abe, S; Nagoya, Y; Watari, F; Tachikawa, H
Author Full Names:
Abe, Shigeaki; Nagoya, Yoshinori; Watari, Fumio; Tachikawa, Hiroto
Source:
JAPANESE JOURNAL OF APPLIED PHYSICS 49 (6): Art. No. 06GJ13 Part 2 Sp. Iss. SI 2010
Language:
English
Document Type:
Article
KeyWords Plus:
CARBON NANOTUBES; DIFFUSION DYNAMICS; AMORPHOUS-CARBON; THYMINE DIMER; SIMULATION; ION; MD
Abstract:
Effects of water molecules on the electronic states of graphene have been investigated by means of density functional theory (DFT) and time-dependent DFT methods at the PW91PW91 and B3LYP/6-31G(d) levels of theory. Solvation caused by one to four water molecules (n = 1-4) was examined in the present study. A graphene composed of 14 benzene rings was used as a model of finite-sized graphene (C42H16). The water molecules interact with the graphene surface via hydrogen bonding. The band gap of graphene was slightly red-shifted by the solvation. This shift was caused by the formation of hydrogen bonds between H2O and the graphene surface. The electronic states of the graphene-water system were discussed on the basis of theoretical results. (C) 2010 The Japan Society of Applied Physics
Reprint Address:
Abe, S, Hokkaido Univ, Grad Sch Dent Med, Dept Biomed Dent Med & Engn, Sapporo, Hokkaido 0608586, Japan.
Research Institution addresses:
[Abe, Shigeaki; Watari, Fumio] Hokkaido Univ, Grad Sch Dent Med, Dept Biomed Dent Med & Engn, Sapporo, Hokkaido 0608586, Japan; [Nagoya, Yoshinori; Tachikawa, Hiroto] Hokkaido Univ, Grad Sch Engn, Div Mat Chem, Sapporo, Hokkaido 0608628, Japan
E-mail Address:
sabe@den.hokudai.ac.jp
Cited References:
*GAUSS INC, 2003, AB IN MO CALC PROGR.
HUMMER G, 2001, NATURE, V414, P188.
NGUYEN CV, 2002, NANO LETT, V2, P1079, DOI 10.1021/nl025689f.
NOON WH, 2002, CHEM PHYS LETT, V355, P445.
RANA M, 2007, J CHEM SCI, V119, P367.
TACHIKAWA H, 2005, J PHYS CHEM B, V109, P13255, DOI 10.1021/jp051418s.
TACHIKAWA H, 2006, J CHEM PHYS, V125, ARTN 133119.
TACHIKAWA H, 2006, J CHEM PHYS, V125, ARTN 144307.
TACHIKAWA H, 2006, J PHYS CHEM A, V110, P153, DOI 10.1021/jp0550659.
TACHIKAWA H, 2006, J PHYS CHEM B, V110, P20445, DOI 10.1021/jp0616031.
TACHIKAWA H, 2007, J CHEM PHYS, V126, ARTN 194310.
TACHIKAWA H, 2008, CHEM PHYS LETT, V462, P321, DOI 10.1016/j.cplett.2008.07.107.
TACHIKAWA H, 2008, J PHYS CHEM B, V112, P7315, DOI 10.1021/jp801564t.
TACHIKAWA H, 2008, J PHYS CHEM C, V112, P10193, DOI 10.1021/jp800398y.
TACHIKAWA H, 2009, THIN SOLID FILMS, V518, P877, DOI 10.1016/j.tsf.2009.07.108.
WERDER T, 2001, NANO LETT, V1, P697, DOI 10.1021/nl015640u.
WERDER T, 2003, J PHYS CHEM B, V107, P1345, DOI 10.1021/jp0268112.
Cited Reference Count:
17
Times Cited:
0
Publisher:
JAPAN SOC APPLIED PHYSICS; KUDAN-KITA BUILDING 5TH FLOOR, 1-12-3 KUDAN-KITA, CHIYODA-KU, TOKYO, 102-0073, JAPAN
Subject Category:
Physics, Applied
ISSN:
0021-4922
DOI:
10.1143/JJAP.49.06GJ13
IDS Number:
613GB
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Title:
INOR 65-AgI@SWCNT: Low dimensional nanoaggregates and energy storage
Authors:
Leoni, S; Mercuri, F; Baldoni, M; Sgamellotti, A; Seifert, G
Author Full Names:
Leoni, Stefano; Mercuri, Francesco; Baldoni, Matteo; Sgamellotti, Antonio; Seifert, Gotthard, Sr.
Source:
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 235: - 65-INOR APR 6 2008
Language:
English
Document Type:
Meeting Abstract
KeyWords Plus:
CARBON NANOTUBES
Research Institution addresses:
[Leoni, Stefano] Max Planck Inst Chem Phys Solids, D-01187 Dresden, Germany; [Baldoni, Matteo] Univ Perugia, Dept Chem, I-06123 Perugia, Italy; [Mercuri, Francesco] ISTM CNR, Dept Chem, I-06123 Perugia, Italy; [Sgamellotti, Antonio] Italian Natl Res Council CNR, Ist Mol Sci & Technol ISTM, Dept Chem, I-06123 Perugia, Italy; [Seifert, Gotthard, Sr.] Tech Univ Dresden, D-01062 Dresden, Germany
E-mail Address:
leoni@cpfs.mpg.de; merc@thch.unipg.it; Gotthard.Seifert@chemie.tu-dresden.de
Cited References:
AJAYAN PM, 1993, NATURE, V361, P333.
BALDONI M, UNPUB.
BALDONI M, 2007, SMALL, V10, P1730.
HAN WQ, 1997, SCIENCE, V277, P1287.
HUMMER G, 2001, NATURE, V414, P188.
KOGA K, 2001, NATURE, V412, P802.
MEYER RR, 2000, SCIENCE, V289, P1324.
XIA YN, 2003, ADV MATER, V15, P353.
Cited Reference Count:
8
Times Cited:
0
Publisher:
AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Subject Category:
Chemistry, Multidisciplinary
ISSN:
0065-7727
IDS Number:
519OA
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