Exclusively Relativistic: Periodic Trends in the Melting and Boiling Points of Group 12

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dc.citation.issue14
dc.citation.volume60
dc.contributor.authorMewes J-M
dc.contributor.authorSchwerdtfeger P
dc.coverage.spatialGermany
dc.date.accessioned2024-01-08T22:27:45Z
dc.date.accessioned2024-07-25T06:45:59Z
dc.date.available2021-02-26
dc.date.available2024-01-08T22:27:45Z
dc.date.available2024-07-25T06:45:59Z
dc.date.issued2021-03-29
dc.description.abstractFirst-principles simulations can advance our understanding of phase transitions but are often too costly for the heavier elements, which require a relativistic treatment. Addressing this challenge, we recently composed an indirect approach: A precise incremental calculation of absolute Gibbs energies for the solid and liquid with a relativistic Hamiltonian that enables an accurate determination of melting and boiling points (MPs and BPs). Here, we apply this approach to the Group 12 elements Zn, Cd, Hg, and Cn, whose MPs and BPs we calculate with a mean absolute deviation of only 5 % and 1 %, respectively, while we confirm the previously predicted liquid aggregate state of Cn. At a non-relativistic level of theory, we obtain surprisingly similar MPs and BPs of 650±30 K and 1250±20 K, suggesting that periodic trends in this group are exclusively relativistic in nature. Ultimately, we discuss these results and their implication for Groups 11 and 14.
dc.format.pagination7703-7709
dc.identifier.author-urlhttps://www.ncbi.nlm.nih.gov/pubmed/33576164
dc.identifier.citationMewes J-M, Schwerdtfeger P. (2021). Exclusively Relativistic: Periodic Trends in the Melting and Boiling Points of Group 12.. Angew Chem Int Ed Engl. 60. 14. (pp. 7703-7709).
dc.identifier.doi10.1002/anie.202100486
dc.identifier.eissn1521-3773
dc.identifier.elements-typejournal-article
dc.identifier.issn1433-7851
dc.identifier.urihttps://mro.massey.ac.nz/handle/10179/70828
dc.languageeng
dc.publisherWiley-VCH GmbH
dc.relation.isPartOfAngew Chem Int Ed Engl
dc.rights(c) 2021 The Author/s
dc.rightsCC BY 4.0
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.subjectGroup 12
dc.subjectfree-energy calculations
dc.subjectphase transitions
dc.subjectrelativistic effects
dc.subjectλ-scaling
dc.titleExclusively Relativistic: Periodic Trends in the Melting and Boiling Points of Group 12
dc.typeJournal article
pubs.elements-id440692
pubs.organisational-groupOther
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