Single-particle and collective excitations of polar water molecules confined in nano-pores within a cordierite crystal lattice

0566631 - FZÚ 2023 RIV GB eng J - Článek v odborném periodiku
Belyanchikov, M. A. - Bedran, Z.V. - Savinov, Maxim - Bednyakov, Petr - Proschek, P. - Prokleška, J. - Abalmasov, V.A. - Zhukova, E.S. - Thomas, V.G. - Dudka, A. - Zhugayevych, A. - Petzelt, Jan - Prokhorov, A. S. - Anzin, V.B. - Kremer, R. K. - Fischer, J.K.H. - Lunkenheimer, P. - Loidl, A. - Uykur, E. - Dressel, M. - Gorshunov, B.
Single-particle and collective excitations of polar water molecules confined in nano-pores within a cordierite crystal lattice.
Physical Chemistry Chemical Physics. Roč. 24, č. 11 (2022), s. 6890-6904. ISSN 1463-9076. E-ISSN 1463-9084
Grant CEP: GA ČR(CZ) GA20-01527S
Institucionální podpora: RVO:68378271
Klíčová slova: classcial anharmonic-oscillator * square ise * dynamic susceptibility * ferroelectric ice * quantum * transition * diffusion * behavior * surface
Obor OECD: Condensed matter physics (including formerly solid state physics, supercond.)
Impakt faktor: 3.3, rok: 2022
Způsob publikování: Omezený přístup
https://doi.org/10.1039/d1cp05338h

In the present work, comprehensive broad-band dielectric spectroscopy is combined with specific heat studies and molecular dynamics and Monte Carlo simulations in order to investigate in more detail the collective modes and single-particle excitations of nanoconfined water molecules. From DFT-MD simulations we reconstruct the potential-energy landscape experienced by the H2O molecules. A rich set of anisotropic temperature-dependent excitations is observed in the terahertz frequency range. Their origin is associated with the complex rotational/translational vibrations of confined H2O molecules. A strongly temperature dependent relaxational excitation, observed at radio-microwave frequencies for E||a is analyzed in detail. The temperature dependences of loss-peak frequency and dielectric strength of the excitation together with specific heat data confirm a ferroelectric order–disorder phase transition in the network of H2O dipoles. Additional data are also provided for E||b.
Trvalý link: https://hdl.handle.net/11104/0337949