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

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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Author(s)

  • J. Bai
  • C. R. Su
  • R. D. Parra
  • H. Tanaka
  • K. Koga
  • J. M. Li

Detail(s)

Original languageEnglish
Pages (from-to)3913-3916
Journal / PublicationJournal of Chemical Physics
Volume118
Issue number9
Publication statusPublished - 1 Mar 2003
Externally publishedYes

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.

Bibliographic Note

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Citation Format(s)

Ab initio studies of quasi-one-dimensional pentagon and hexagon ice nanotubes. / Bai, J.; Su, C. R.; Parra, R. D. et al.
In: Journal of Chemical Physics, Vol. 118, No. 9, 01.03.2003, p. 3913-3916.

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review