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Royal Society of Chemistry, Nanoscale Advances, 10(2), p. 4529-4538, 2020

DOI: 10.1039/d0na00513d

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Surface specificity and mechanistic pathway of de-fluorination of C60F48 on coinage metals

Journal article published in 2020 by Rogger Palacios-Rivera ORCID, David C. Malaspina, Nir Tessler ORCID, Olga Solomeshch, Jordi Faraudo ORCID, Esther Barrena ORCID, Carmen Ocal ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

Depending on the metal, C60F48 molecules lose all the fluorine atoms and transform to C60 at room temperature. Molecular dynamics simulations with ReaxFF reactive force field provide a detailed mechanistic picture of the surface-induced de-fluorination.