Isothermal-isobaric thermodynamics of small HgN clusters. A case study on Hg8.

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F21%3A10248298" target="_blank" >RIV/61989100:27740/21:10248298 - isvavai.cz</a>
Result on the web
<a href="https://link.springer.com/article/10.1007%2Fs00214-021-02739-8" target="_blank" >https://link.springer.com/article/10.1007%2Fs00214-021-02739-8</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s00214-021-02739-8" target="_blank" >10.1007/s00214-021-02739-8</a>

Result language
angličtina
Original language name
Isothermal-isobaric thermodynamics of small HgN clusters. A case study on Hg8.
Original language description
Parallel-tempering Monte Carlo calculations have been performed for the Hg8 cluster in an isothermal-isobaric ensemble. Temperature and pressure dependent cluster residual heat capacity and Pearson correlation coefficient for cluster energy and volume have been calculated over a broad range of cluster temperatures and external pressures using a 2D multiple histogram method. Calculated data have subsequently been used in investigations of structural changes in Hg8 induced by increased pressure and temperature. A global picture of these changes is provided in the form of a cluster temperature-pressure phase diagram.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10400 - Chemical sciences

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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