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

Abstract

Using the DFT approach and optical spectroscopy, we provide a comprehensive analysis of IR excitation of water molecules confined in beryl nanopores.

Authors:
ORCiD logo [1];  [2];  [3];  [4];  [1]; ORCiD logo [5]; ORCiD logo [5]; ORCiD logo [5]; ORCiD logo [6];  [1]
  1. Moscow Institute of Physics and Technology; Dolgoprudny; Moscow Region; Russia; 1. Physikalisches Institut
  2. Moscow Institute of Physics and Technology; Dolgoprudny; Moscow Region; Russia
  3. Center for Integrated Nanotechnologies (CINT); Los Alamos National Laboratory; Los Alamos; USA; Skolkovo Institute of Science and Technology
  4. Skolkovo Institute of Science and Technology; Moscow 143026; Russia
  5. Institute for Computational Physics; Universität Stuttgart; Germany
  6. Sobolev Institute of Geology and Mineralogy; RAS; Russia; Novosibirsk State University; Novosibirsk 630090
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE Office of Science (SC). Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1477681
Report Number(s):
LA-UR-17-27896
Journal ID: ISSN 1463-9076; PPCPFQ
DOE Contract Number:  
AC52-06NA25396
Resource Type:
Journal Article
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Volume: 19; Journal Issue: 45; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
Inorganic and Physical Chemistry

Citation Formats

Belyanchikov, M. A., Zhukova, E. S., Tretiak, S., Zhugayevych, A., Dressel, M., Uhlig, F., Smiatek, J., Fyta, M., Thomas, V. G., and Gorshunov, B. P. Vibrational states of nano-confined water molecules in beryl investigated by first-principles calculations and optical experiments. United States: N. p., 2017. Web. doi:10.1039/C7CP06472A.
Belyanchikov, M. A., Zhukova, E. S., Tretiak, S., Zhugayevych, A., Dressel, M., Uhlig, F., Smiatek, J., Fyta, M., Thomas, V. G., & Gorshunov, B. P. Vibrational states of nano-confined water molecules in beryl investigated by first-principles calculations and optical experiments. United States. doi:10.1039/C7CP06472A.
Belyanchikov, M. A., Zhukova, E. S., Tretiak, S., Zhugayevych, A., Dressel, M., Uhlig, F., Smiatek, J., Fyta, M., Thomas, V. G., and Gorshunov, B. P. Sun . "Vibrational states of nano-confined water molecules in beryl investigated by first-principles calculations and optical experiments". United States. doi:10.1039/C7CP06472A.
@article{osti_1477681,
title = {Vibrational states of nano-confined water molecules in beryl investigated by first-principles calculations and optical experiments},
author = {Belyanchikov, M. A. and Zhukova, E. S. and Tretiak, S. and Zhugayevych, A. and Dressel, M. and Uhlig, F. and Smiatek, J. and Fyta, M. and Thomas, V. G. and Gorshunov, B. P.},
abstractNote = {Using the DFT approach and optical spectroscopy, we provide a comprehensive analysis of IR excitation of water molecules confined in beryl nanopores.},
doi = {10.1039/C7CP06472A},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
issn = {1463-9076},
number = 45,
volume = 19,
place = {United States},
year = {2017},
month = {1}
}

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