Quantum behavior of water nano-confined in beryl

Y. Finkelstein, R. Moreh, S. L. Shang, Y. Wang, Z. K. Liu

Research output: Contribution to journalArticle

12 Scopus citations

Abstract

The proton mean kinetic energy, Ke(H), of water confined in nanocavities of beryl (Be3Al2Si6O18) at 5 K was obtained by simulating the partial vibrational density of states from density functional theory based first-principles calculations. The result, Ke(H) = 104.4 meV, is in remarkable agreement with the 5 K deep inelastic neutron scattering (DINS) measured value of 105 meV. This is in fact the first successful calculation that reproduces an anomalous DINS value regarding Ke(H) in nano-confined water. The calculation indicates that the vibrational states of the proton of the nano-confined water molecule distribute much differently than in ordinary H2O phases, most probably due to coupling with lattice modes of the hosting beryl nano-cage. These findings may be viewed as a promising step towards the resolution of the DINS controversial measurements on otherH2Onano-confining systems, e.g., H2O confined in single and double walled carbon nanotubes.

Original languageEnglish (US)
Article number124307
JournalJournal of Chemical Physics
Volume146
Issue number12
DOIs
StatePublished - Jan 1 2017

All Science Journal Classification (ASJC) codes

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

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