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

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

Research output: Contribution to journalArticle

43 Scopus citations

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

ASJC Scopus subject areas

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

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