TY - GEN
T1 - Screening of water dipoles inside finite-length armchair carbon nanotubes
AU - Li, Yan
AU - Lu, Deyu
AU - Rotkin, Slava V.
AU - Schulten, Klaus
AU - Ravaioli, Umberto
N1 - Funding Information:
The authors highly appreciate the research grant from NSERC (Natural Science and Engineering Research Council of Canada), and the donation of industrial pure iron material from ISPAT Inland Steel Ltd, USA. H. Ni would also like to express his sincere gratitude to the financial support of the University of Toronto Graduate Open Fellowship.
PY - 2004
Y1 - 2004
N2 - The screening ability of water dipoles inside finite-length armchair single-walled carbon nanotubes (SWNT) within a self-consistent π-orbital tight binding (TB) method, was investigated. A parallel dipole was induced when an external dipole was positioned outside the entrance of nanotube, which may favor the entering of external dipole molecules. This method was applied to study the polarization of a short SWNT segment filled with a 6-water-wire, with geometry obtained from classic molecular dynamics (MD) simulations. The results show that the induced charges on the SWNT surface effectively reduce the total water dipole of 12.23 Debye to a net dipole of 5.24 Debye.
AB - The screening ability of water dipoles inside finite-length armchair single-walled carbon nanotubes (SWNT) within a self-consistent π-orbital tight binding (TB) method, was investigated. A parallel dipole was induced when an external dipole was positioned outside the entrance of nanotube, which may favor the entering of external dipole molecules. This method was applied to study the polarization of a short SWNT segment filled with a 6-water-wire, with geometry obtained from classic molecular dynamics (MD) simulations. The results show that the induced charges on the SWNT surface effectively reduce the total water dipole of 12.23 Debye to a net dipole of 5.24 Debye.
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M3 - Conference contribution
AN - SCOPUS:21844457168
SN - 0780386493
T3 - 2004 10th International Workshop on Computational Electronics, IEEE IWCE-10 2004, Abstracts
SP - 133
EP - 134
BT - 2004 10th International Workshop on Computational Electronics, IEEE IWCE-10 2004, Abstracts
T2 - 2004 10th International Workshop on Computational Electronics: The Field of Computational Electronics - Looking Back and Looking Ahead, IEEE IWCE-10 2004, Abstracts
Y2 - 24 October 2004 through 27 October 2004
ER -