| dc.contributor.author | Vítek, Aleš | |
| dc.contributor.author | Šarmanová, Martina | |
| dc.contributor.author | Kalus, René | |
| dc.date.accessioned | 2022-05-04T09:11:40Z | |
| dc.date.available | 2022-05-04T09:11:40Z | |
| dc.date.issued | 2021 | |
| dc.identifier.citation | Theoretical Chemistry Accounts. 2021, vol. 140, issue 6, art. no. 54. | cs |
| dc.identifier.issn | 1432-881X | |
| dc.identifier.issn | 1432-2234 | |
| dc.identifier.uri | http://hdl.handle.net/10084/146109 | |
| dc.description.abstract | 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. | cs |
| dc.language.iso | en | cs |
| dc.publisher | Springer Nature | cs |
| dc.relation.ispartofseries | Theoretical Chemistry Accounts | cs |
| dc.relation.uri | https://doi.org/10.1007/s00214-021-02739-8 | cs |
| dc.rights | Copyright © 2021, The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature | cs |
| dc.subject | mercury clusters | cs |
| dc.subject | structure | cs |
| dc.subject | structural changes | cs |
| dc.subject | Monte Carlo simulations | cs |
| dc.title | Isothermal-isobaric thermodynamics of small HgN clusters. A case study on Hg8 | cs |
| dc.type | article | cs |
| dc.identifier.doi | 10.1007/s00214-021-02739-8 | |
| dc.type.status | Peer-reviewed | cs |
| dc.description.source | Web of Science | cs |
| dc.description.volume | 140 | cs |
| dc.description.issue | 6 | cs |
| dc.description.firstpage | art. no. 54 | cs |
| dc.identifier.wos | 000694963600001 | |