Finite-temperature stability of hydrocarbons: Fullerenes vs flakes

Autor:	Ariel Francis Perez-Mellor, Pascal Parneix, Florent Calvo, Cyril Falvo
Rok vydání:	2022
Předmět:	Chemical Physics (physics.chem-ph) Physics - Chemical Physics FOS: Physical sciences General Physics and Astronomy Physics - Atomic and Molecular Clusters Physical and Theoretical Chemistry Atomic and Molecular Clusters (physics.atm-clus)
Zdroj:	The Journal of Chemical Physics. 157:171102
ISSN:	1089-7690 0021-9606
DOI:	10.1063/5.0122561
Popis:	The effects of a finite temperature on the equilibrium structures of hydrocarbon molecules are computationally explored as a function of size and relative chemical composition in hydrogen and carbon. Using parallel tempering Monte Carlo simulations employing a reactive force field, we find that in addition to the phases already known for pure carbon, namely, cages, flakes, rings, and branched structures, strong changes due to temperature and the addition of little amounts of hydrogen are reported. Both entropy and the addition of moderate amounts of hydrogen favor planar structures such as nanoribbons over fullerenes. Accurate phase diagrams are proposed, highlighting the possible presence of multiple phase changes at finite size and composition. Astrophysical implications are also discussed.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4c08b1a5dd8cf2f9138d795d90e34686 https://doi.org/10.1063/5.0122561 Zobrazit plný text záznamu