Abstract
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.
| Original language | English (US) |
|---|---|
| Title of host publication | 2004 10th International Workshop on Computational Electronics, IEEE IWCE-10 2004, Abstracts |
| Pages | 133-134 |
| Number of pages | 2 |
| State | Published - Dec 1 2004 |
| Event | 2004 10th International Workshop on Computational Electronics: The Field of Computational Electronics - Looking Back and Looking Ahead, IEEE IWCE-10 2004, Abstracts - West Lafayette, IN, United States Duration: Oct 24 2004 → Oct 27 2004 |
Other
| Other | 2004 10th International Workshop on Computational Electronics: The Field of Computational Electronics - Looking Back and Looking Ahead, IEEE IWCE-10 2004, Abstracts |
|---|---|
| Country | United States |
| City | West Lafayette, IN |
| Period | 10/24/04 → 10/27/04 |
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All Science Journal Classification (ASJC) codes
- Engineering(all)
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Screening of water dipoles inside finite-length armchair carbon nanotubes. / Li, Yan; Lu, Deyu; Rotkin, Vyacheslav; Schulten, Klaus; Ravaioli, Umberto.
2004 10th International Workshop on Computational Electronics, IEEE IWCE-10 2004, Abstracts. 2004. p. 133-134.Research output: Chapter in Book/Report/Conference proceeding › Conference contribution
TY - GEN
T1 - Screening of water dipoles inside finite-length armchair carbon nanotubes
AU - Li, Yan
AU - Lu, Deyu
AU - Rotkin, Vyacheslav
AU - Schulten, Klaus
AU - Ravaioli, Umberto
PY - 2004/12/1
Y1 - 2004/12/1
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.
UR - http://www.scopus.com/inward/record.url?scp=21844457168&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=21844457168&partnerID=8YFLogxK
M3 - Conference contribution
AN - SCOPUS:21844457168
SN - 0780386493
SP - 133
EP - 134
BT - 2004 10th International Workshop on Computational Electronics, IEEE IWCE-10 2004, Abstracts
ER -