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Pis'ma v Zhurnal Èksperimental'noi i Teoreticheskoi Fiziki, 2024, Volume 119, Issue 12, Pages 897–903
DOI: https://doi.org/10.31857/S123456782412005X (Mi jetpl7253) 		 
This article is cited in 1 scientific paper (total in 1 paper)

CONDENSED MATTER

Influence of nuclear quantum effects on the vibrational spectrum and structure of H$_2$O@C$_{60}$ endofullerene

D. O. Potapova, N. D. Kondratyukabc

a Moscow Institute of Physics and Technology (National Research University), Dolgoprudnyi, Moscow region, 141701 Russia
b Joint Institute for High Temperatures, Russian Academy of Sciences, Moscow, 125412 Russia
c HSE University, Moscow, 101000 Russia
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DOI: https://doi.org/10.31857/S123456782412005X
Abstract: The structural and dynamic properties of a water molecule undergo changes if it is located inside a fullerene (H$_2$O@C$_{60}$). In this work, the atomistic simulation method including nuclear quantum effects is used for the first time to describe the low-temperature dynamics and changes in the structure of the water molecule in the fullerene at $5$ K. A machine-learning potential on density functional theory trajectories is used to calculate the interactions in this system. Zero-point energy and delocalization of nuclei are taken into account using path integral molecular dynamics.
Funding agency Grant number
Russian Science Foundation 23-22-00105
Ministry of Science and Higher Education of the Russian Federation 075-15-2024-200
This work was supported by the Russian Science Foundation (project no. 23-22-00105, D. Potapov: calculations, preparation of the potential, obtaining spectra and correlators, writing text, conclusions) and the Priority 2030 Strategic Academic Leadership Program (agreement no. 075-15-2024-200 dated February 6, 2024; N. Kondratyuk: methods for path integral molecular dynamics, text editing, program assembly, resources).
Received: 18.04.2024
Revised: 03.05.2024
Accepted: 05.05.2024
English version:
Journal of Experimental and Theoretical Physics Letters, 2024, Volume 119, Issue 12, Pages 923–928
DOI: https://doi.org/10.1134/S0021364024601325
Bibliographic databases:
Document Type: Article
Language: Russian
Citation: D. O. Potapov, N. D. Kondratyuk, “Influence of nuclear quantum effects on the vibrational spectrum and structure of H$_2$O@C$_{60}$ endofullerene”, Pis'ma v Zh. Èksper. Teoret. Fiz., 119:12 (2024), 897–903; JETP Letters, 119:12 (2024), 923–928
Citation in format AMSBIB
\Bibitem{PotKon24}
\by D.~O.~Potapov, N.~D.~Kondratyuk
\paper Influence of nuclear quantum effects on the vibrational spectrum and structure of H$_2$O@C$_{60}$ endofullerene
\jour Pis'ma v Zh. \`Eksper. Teoret. Fiz.
\yr 2024
\vol 119
\issue 12
\pages 897--903
\mathnet{http://mi.mathnet.ru/jetpl7253}
\crossref{https://doi.org/10.31857/S123456782412005X}
\edn{https://elibrary.ru/NBBXNG}
\transl
\jour JETP Letters
\yr 2024
\vol 119
\issue 12
\pages 923--928
\crossref{https://doi.org/10.1134/S0021364024601325}
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