Ab initio studies of quasi-one-dimensional pentagon and hexagon ice nanotubes

J. Bai, C. R. Su, R. D. Parra, Xiao C Zeng, H. Tanaka, K. Koga, J. M. Li

Research output: Contribution to journalArticle

43 Citations (Scopus)

Abstract

Ab initio pseudopotential total-energy calculation was performed to affirm the existence of polymorphs of quasi-one-dimensional (Q1D) ice nanotube. It was found that both hexagon and pentagon ice nanotubes are metastable solid phases in vacuum at 0 K and they are nearly isoenergetic. Furthermore, calculation of the electron density of states indicated that the two Q1D polymorphs have nearly the same energy bandgap as the proton-ordered bulk ice. Finally, the relative stability of the finite-size pentagon and hexagon water clusters at 0 K was also characterized using all-electron quantum chemistry methods as well as three additional classical potential models of water.

Original languageEnglish (US)
Pages (from-to)3913-3916
Number of pages4
JournalJournal of Chemical Physics
Volume118
Issue number9
DOIs
StatePublished - Mar 1 2003

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hexagons
Ice
Nanotubes
nanotubes
ice
Polymorphism
Quantum chemistry
Electronic density of states
Water
quantum chemistry
water
pseudopotentials
Protons
solid phases
Energy gap
Vacuum
vacuum
protons
energy
Electrons

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Ab initio studies of quasi-one-dimensional pentagon and hexagon ice nanotubes. / Bai, J.; Su, C. R.; Parra, R. D.; Zeng, Xiao C; Tanaka, H.; Koga, K.; Li, J. M.

In: Journal of Chemical Physics, Vol. 118, No. 9, 01.03.2003, p. 3913-3916.

Research output: Contribution to journalArticle

Bai, J, Su, CR, Parra, RD, Zeng, XC, Tanaka, H, Koga, K & Li, JM 2003, 'Ab initio studies of quasi-one-dimensional pentagon and hexagon ice nanotubes', Journal of Chemical Physics, vol. 118, no. 9, pp. 3913-3916. https://doi.org/10.1063/1.1555091
Bai, J. ; Su, C. R. ; Parra, R. D. ; Zeng, Xiao C ; Tanaka, H. ; Koga, K. ; Li, J. M. / Ab initio studies of quasi-one-dimensional pentagon and hexagon ice nanotubes. In: Journal of Chemical Physics. 2003 ; Vol. 118, No. 9. pp. 3913-3916.
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