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Vibrational states of nano-confined water molecules in beryl investigated by first-principles calculations and optical experiments. / Belyanchikov, M. A.; Zhukova, E. S.; Tretiak, S. et al.

In: Physical Chemistry Chemical Physics, Vol. 19, No. 45, 22.11.2017, p. 30740-30748.

Research output: Contribution to journalArticlepeer-review

Harvard

Belyanchikov, MA, Zhukova, ES, Tretiak, S, Zhugayevych, A, Dressel, M, Uhlig, F, Smiatek, J, Fyta, M, Thomas, VG & Gorshunov, BP 2017, 'Vibrational states of nano-confined water molecules in beryl investigated by first-principles calculations and optical experiments', Physical Chemistry Chemical Physics, vol. 19, no. 45, pp. 30740-30748. https://doi.org/10.1039/c7cp06472a

APA

Belyanchikov, M. A., Zhukova, E. S., Tretiak, S., Zhugayevych, A., Dressel, M., Uhlig, F., Smiatek, J., Fyta, M., Thomas, V. G., & Gorshunov, B. P. (2017). Vibrational states of nano-confined water molecules in beryl investigated by first-principles calculations and optical experiments. Physical Chemistry Chemical Physics, 19(45), 30740-30748. https://doi.org/10.1039/c7cp06472a

Vancouver

Belyanchikov MA, Zhukova ES, Tretiak S, Zhugayevych A, Dressel M, Uhlig F et al. Vibrational states of nano-confined water molecules in beryl investigated by first-principles calculations and optical experiments. Physical Chemistry Chemical Physics. 2017 Nov 22;19(45):30740-30748. doi: 10.1039/c7cp06472a

Author

Belyanchikov, M. A. ; Zhukova, E. S. ; Tretiak, S. et al. / Vibrational states of nano-confined water molecules in beryl investigated by first-principles calculations and optical experiments. In: Physical Chemistry Chemical Physics. 2017 ; Vol. 19, No. 45. pp. 30740-30748.

BibTeX

@article{d80327dd09984b6d9eb29a054668e66a,
title = "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.",
keywords = "IUPAC CRITICAL-EVALUATION, TRANSITION WAVE-NUMBERS, CARBON NANOTUBES, ENERGY-LEVELS, SYNTHETIC BERYL, SPECTRA, SPECTROSCOPY, CRYSTALS, CHANNELS, ICE",
author = "Belyanchikov, {M. A.} and Zhukova, {E. S.} and S. Tretiak and A. Zhugayevych and M. Dressel and F. Uhlig and J. Smiatek and M. Fyta and Thomas, {V. G.} and Gorshunov, {B. P.}",
note = "Publisher Copyright: {\textcopyright} 2017 the Owner Societies.",
year = "2017",
month = nov,
day = "22",
doi = "10.1039/c7cp06472a",
language = "English",
volume = "19",
pages = "30740--30748",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "45",

}

RIS

TY - JOUR

T1 - Vibrational states of nano-confined water molecules in beryl investigated by first-principles calculations and optical experiments

AU - Belyanchikov, M. A.

AU - Zhukova, E. S.

AU - Tretiak, S.

AU - Zhugayevych, A.

AU - Dressel, M.

AU - Uhlig, F.

AU - Smiatek, J.

AU - Fyta, M.

AU - Thomas, V. G.

AU - Gorshunov, B. P.

N1 - Publisher Copyright: © 2017 the Owner Societies.

PY - 2017/11/22

Y1 - 2017/11/22

N2 - 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.

AB - 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.

KW - IUPAC CRITICAL-EVALUATION

KW - TRANSITION WAVE-NUMBERS

KW - CARBON NANOTUBES

KW - ENERGY-LEVELS

KW - SYNTHETIC BERYL

KW - SPECTRA

KW - SPECTROSCOPY

KW - CRYSTALS

KW - CHANNELS

KW - ICE

UR - http://www.scopus.com/inward/record.url?scp=85035077453&partnerID=8YFLogxK

U2 - 10.1039/c7cp06472a

DO - 10.1039/c7cp06472a

M3 - Article

C2 - 29125156

AN - SCOPUS:85035077453

VL - 19

SP - 30740

EP - 30748

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 45

ER -

ID: 12693687