Photoabsorption markers of pressure-induced phase changes in small mercury clusters. A case study on Hg(8)

Photoabsorption spectra of Hg(8) have been calculated at various cluster temperatures and external pressures. A diatomics-in-molecules method has been used to model cluster electronic structure and classical isothermal–isobaric Monte Carlo simulations have been employed for sampling representative c...

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Detalles Bibliográficos
Autores principales: Šarmanová, Martina, Vítek, Aleš, Ćosić, Rajko, Kalus, René
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2019
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9075602/
https://www.ncbi.nlm.nih.gov/pubmed/35542259
http://dx.doi.org/10.1039/c9ra08000g
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author Šarmanová, Martina
Vítek, Aleš
Ćosić, Rajko
Kalus, René
author_facet Šarmanová, Martina
Vítek, Aleš
Ćosić, Rajko
Kalus, René
author_sort Šarmanová, Martina
collection PubMed
description Photoabsorption spectra of Hg(8) have been calculated at various cluster temperatures and external pressures. A diatomics-in-molecules method has been used to model cluster electronic structure and classical isothermal–isobaric Monte Carlo simulations have been employed for sampling representative cluster configurations. Contributions of different structural isomers of the Hg(8) cluster have been analyzed and related to structural transitions in the cluster, particularly those induced by an increased pressure.
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spelling pubmed-90756022022-05-09 Photoabsorption markers of pressure-induced phase changes in small mercury clusters. A case study on Hg(8) Šarmanová, Martina Vítek, Aleš Ćosić, Rajko Kalus, René RSC Adv Chemistry Photoabsorption spectra of Hg(8) have been calculated at various cluster temperatures and external pressures. A diatomics-in-molecules method has been used to model cluster electronic structure and classical isothermal–isobaric Monte Carlo simulations have been employed for sampling representative cluster configurations. Contributions of different structural isomers of the Hg(8) cluster have been analyzed and related to structural transitions in the cluster, particularly those induced by an increased pressure. The Royal Society of Chemistry 2019-11-14 /pmc/articles/PMC9075602/ /pubmed/35542259 http://dx.doi.org/10.1039/c9ra08000g Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Šarmanová, Martina
Vítek, Aleš
Ćosić, Rajko
Kalus, René
Photoabsorption markers of pressure-induced phase changes in small mercury clusters. A case study on Hg(8)
title Photoabsorption markers of pressure-induced phase changes in small mercury clusters. A case study on Hg(8)
title_full Photoabsorption markers of pressure-induced phase changes in small mercury clusters. A case study on Hg(8)
title_fullStr Photoabsorption markers of pressure-induced phase changes in small mercury clusters. A case study on Hg(8)
title_full_unstemmed Photoabsorption markers of pressure-induced phase changes in small mercury clusters. A case study on Hg(8)
title_short Photoabsorption markers of pressure-induced phase changes in small mercury clusters. A case study on Hg(8)
title_sort photoabsorption markers of pressure-induced phase changes in small mercury clusters. a case study on hg(8)
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9075602/
https://www.ncbi.nlm.nih.gov/pubmed/35542259
http://dx.doi.org/10.1039/c9ra08000g
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