Quantum behavior of water nano-confined in beryl

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

Research output: Contribution to journalArticlepeer-review

17 Scopus citations


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
Article number124307
JournalJournal of Chemical Physics
Issue number12
StatePublished - 28 Mar 2017

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


Dive into the research topics of 'Quantum behavior of water nano-confined in beryl'. Together they form a unique fingerprint.

Cite this