Collective dynamics of Ca atoms encapsulated in C<sub>60</sub> endohedral fullerenes-Reference-Cited by-同舟云学术

Collective dynamics of Ca atoms encapsulated in C₆₀ endohedral fullerenes

Published:2024 Issue:33 Volume:26 Page:22090-22098
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Cosinschi Mihaela¹²^ORCID,Preda Amanda T.¹²^ORCID,Pantis-Simut C.-A.¹²^ORCID,Filipoiu N.¹²^ORCID,Ghitiu I.¹³,Dulea M. A.²,Ion L.¹^ORCID,Manolescu A.⁴^ORCID,Nemnes G. A.¹⁵²^ORCID

Affiliation:

1. University of Bucharest, Faculty of Physics, 077125 Magurele-Ilfov, Romania

2. Horia Hulubei National Institute for Physics and Nuclear Engineering, 077126 Magurele-Ilfov, Romania

3. National Institute for Laser, Plasma and Radiation Physics, 077125 Magurele-Ilfov, Romania

4. Department of Engineering, School of Technology, Reykjavik University, Menntavegur 1, IS-102 Reykjavik, Iceland

5. Research Institute of the University of Bucharest (ICUB), 90 Panduri Street, 050663 Bucharest, Romania

Abstract

Ab initio molecular dynamics simulations of Can@C60 (n = 1, 2, 3, 4) endohedral fullerenes indicate a correlated movement of the Ca atoms. The dynamical properties are recovered using a mapped force field by artificial neural networks.

Funder

Unitatea Executiva pentru Finantarea Invatamantului Superior, a Cercetarii, Dezvoltarii si Inovarii

Ministerul Cercetării şi Inovării

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D4CP01048E

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