1. Quantum behavior of water nano-confined in beryl.
- Author
-
Finkelstein, Y., Moreh, R., Shang, S. L., Wang, Y., and Liu, Z. K.
- Subjects
DENSITY functional theory ,MOLECULAR theory ,QUANTUM mechanics ,LATTICE models (Statistical physics) ,CARBON nanotubes - Abstract
The proton mean kinetic energy, Ke(H), of water confined in nanocavities of beryl (Be
3 Al2 Si6 O18 ) 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 H2 O 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 other H2 O nano-confining systems, e.g., H2 O confined in single and double walled carbon nanotubes. [ABSTRACT FROM AUTHOR]- Published
- 2017
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