Heat capacity anomalies of the molecular crystal 1-fluoro-adamantane at low temperatures

Abstract Disorder–disorder phase transitions are rare in nature. Here, we present a comprehensive low-temperature experimental and theoretical study of the heat capacity and vibrational density of states of 1-fluoro-adamantane (C10H15F), an intriguing molecular crystal that presents a continuous dis...

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Autores principales:	Daria Szewczyk, Jonathan F. Gebbia, Andrzej Jeżowski, Alexander I. Krivchikov, Tatiana Guidi, Claudio Cazorla, Josep-Lluís Tamarit
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/2b484f4e0964463881dd483afef2485c
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spelling	oai:doaj.org-article:2b484f4e0964463881dd483afef2485c2021-12-02T18:48:23ZHeat capacity anomalies of the molecular crystal 1-fluoro-adamantane at low temperatures10.1038/s41598-021-97973-22045-2322https://doaj.org/article/2b484f4e0964463881dd483afef2485c2021-09-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-97973-2https://doaj.org/toc/2045-2322Abstract Disorder–disorder phase transitions are rare in nature. Here, we present a comprehensive low-temperature experimental and theoretical study of the heat capacity and vibrational density of states of 1-fluoro-adamantane (C10H15F), an intriguing molecular crystal that presents a continuous disorder–disorder phase transition at T = 180 K and a low-temperature tetragonal phase that exhibits fractional fluorine occupancy. It is shown that fluorine occupancy disorder in the low-T phase of 1-fluoro-adamantane gives rise to the appearance of low-temperature glassy features in the corresponding specific heat (i.e., “boson peak” -BP-) and vibrational density of states. We identify the inflation of low-energy optical modes as the main responsible for the appearance of such glassy heat-capacity features and propose a straightforward correlation between the first localized optical mode and maximum BP temperature for disordered molecular crystals (either occupational or orientational). Thus, the present study provides new physical insights into the possible origins of the BP appearing in disordered materials and expands the set of molecular crystals in which “glassy-like” heat-capacity features have been observed.Daria SzewczykJonathan F. GebbiaAndrzej JeżowskiAlexander I. KrivchikovTatiana GuidiClaudio CazorlaJosep-Lluís TamaritNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-8 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Daria Szewczyk Jonathan F. Gebbia Andrzej Jeżowski Alexander I. Krivchikov Tatiana Guidi Claudio Cazorla Josep-Lluís Tamarit Heat capacity anomalies of the molecular crystal 1-fluoro-adamantane at low temperatures
description	Abstract Disorder–disorder phase transitions are rare in nature. Here, we present a comprehensive low-temperature experimental and theoretical study of the heat capacity and vibrational density of states of 1-fluoro-adamantane (C10H15F), an intriguing molecular crystal that presents a continuous disorder–disorder phase transition at T = 180 K and a low-temperature tetragonal phase that exhibits fractional fluorine occupancy. It is shown that fluorine occupancy disorder in the low-T phase of 1-fluoro-adamantane gives rise to the appearance of low-temperature glassy features in the corresponding specific heat (i.e., “boson peak” -BP-) and vibrational density of states. We identify the inflation of low-energy optical modes as the main responsible for the appearance of such glassy heat-capacity features and propose a straightforward correlation between the first localized optical mode and maximum BP temperature for disordered molecular crystals (either occupational or orientational). Thus, the present study provides new physical insights into the possible origins of the BP appearing in disordered materials and expands the set of molecular crystals in which “glassy-like” heat-capacity features have been observed.
format	article
author	Daria Szewczyk Jonathan F. Gebbia Andrzej Jeżowski Alexander I. Krivchikov Tatiana Guidi Claudio Cazorla Josep-Lluís Tamarit
author_facet	Daria Szewczyk Jonathan F. Gebbia Andrzej Jeżowski Alexander I. Krivchikov Tatiana Guidi Claudio Cazorla Josep-Lluís Tamarit
author_sort	Daria Szewczyk
title	Heat capacity anomalies of the molecular crystal 1-fluoro-adamantane at low temperatures
title_short	Heat capacity anomalies of the molecular crystal 1-fluoro-adamantane at low temperatures
title_full	Heat capacity anomalies of the molecular crystal 1-fluoro-adamantane at low temperatures
title_fullStr	Heat capacity anomalies of the molecular crystal 1-fluoro-adamantane at low temperatures
title_full_unstemmed	Heat capacity anomalies of the molecular crystal 1-fluoro-adamantane at low temperatures
title_sort	heat capacity anomalies of the molecular crystal 1-fluoro-adamantane at low temperatures
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/2b484f4e0964463881dd483afef2485c
work_keys_str_mv	AT dariaszewczyk heatcapacityanomaliesofthemolecularcrystal1fluoroadamantaneatlowtemperatures AT jonathanfgebbia heatcapacityanomaliesofthemolecularcrystal1fluoroadamantaneatlowtemperatures AT andrzejjezowski heatcapacityanomaliesofthemolecularcrystal1fluoroadamantaneatlowtemperatures AT alexanderikrivchikov heatcapacityanomaliesofthemolecularcrystal1fluoroadamantaneatlowtemperatures AT tatianaguidi heatcapacityanomaliesofthemolecularcrystal1fluoroadamantaneatlowtemperatures AT claudiocazorla heatcapacityanomaliesofthemolecularcrystal1fluoroadamantaneatlowtemperatures AT joseplluistamarit heatcapacityanomaliesofthemolecularcrystal1fluoroadamantaneatlowtemperatures
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Heat capacity anomalies of the molecular crystal 1-fluoro-adamantane at low temperatures

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