Issue 45, 2017

Vibrational states of nano-confined water molecules in beryl investigated by first-principles calculations and optical experiments

Abstract

Using quantum mechanical calculations within density functional theory, we provide a comprehensive analysis of infrared-active excitation of water molecules confined in nanocages of a beryl crystal lattice. We calculate infrared-active modes including the translational, librational, and mixed-type resonances of regular and heavy water molecules. The results are compared to the experimental spectra measured for the two principal polarizations of the electric field: parallel and perpendicular to the crystallographic c-axis. Good agreement is achieved between calculated and measured isotopic shifts of the normal modes. We analyze the vibrational modes in connection with the structural characteristics and arrangements of water molecules within the beryl crystal. Specific atomic displacements are assigned to each experimentally detected vibrational mode resolving the properties of nano-confined water on scales not accessible by experiments. Our results elucidate the applicability and efficiency of a combined experimental and computational approach for describing and an in-depth understanding of nano-confined water, and pave the way for future studies of more complex systems.

Graphical abstract: Vibrational states of nano-confined water molecules in beryl investigated by first-principles calculations and optical experiments

Supplementary files

Article information

Article type
Paper
Submitted
21 Sep 2017
Accepted
30 Oct 2017
First published
30 Oct 2017

Phys. Chem. Chem. Phys., 2017,19, 30740-30748

Vibrational states of nano-confined water molecules in beryl investigated by first-principles calculations and optical experiments

M. A. Belyanchikov, E. S. Zhukova, S. Tretiak, A. Zhugayevych, M. Dressel, F. Uhlig, J. Smiatek, M. Fyta, V. G. Thomas and B. P. Gorshunov, Phys. Chem. Chem. Phys., 2017, 19, 30740 DOI: 10.1039/C7CP06472A

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