Interaction of elemental mercury with selenium surfaces: model experiments for investigations of superheavy elements copernicium and flerovium

Chiera, Nadine M.; Aksenov, N. V.; Albin, Yu. A.; Bozhikov, G. A.; Chepigin, V. I.; Dmitriev, S. N.; Dressler, R.; Eichler, Robert; Lebedev, V. Ya.; Madumarov, Alexander Sh.; Malyshev, O. N.; Piguet, D.; Popov, Yury Anatolyevich; Sabelnikov, A. V.; Steinegger, P.; Svirikhin, A. I.; Türler, Andreas; Vostokin, G. K.; Vögele, Alexander; Yeremin, A. V.

doi:10.1007/s10967-016-5018-8

Cited by 9 publications

(3 citation statements)

References 35 publications

(42 reference statements)

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“…Chalcogenides are very stable compounds in both group 12 and 14. The investigation of these formation reactions might reveal the metallic character of both elements and show more pronounced relativistic effects [75].…”

Section: Prospects In Ta Chemistrymentioning

confidence: 99%

The periodic table – an experimenter’s guide to transactinide chemistry

Eichler

2019

Radiochimica Acta

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The fundamental principles of the periodic table guide the research and development of the challenging experiments with transactinide elements. This guidance is elucidated together with experimental results from gas phase chemical studies of the transactinide elements with the atomic numbers 104–108 and 112–114. Some deduced chemical properties of these superheavy elements are presented here in conjunction with trends established by the periodic table. Finally, prospects are presented for further chemical investigations of transactinides based on trends in the periodic table.

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Section: Prospects In Ta Chemistrymentioning

confidence: 99%

The periodic table – an experimenter’s guide to transactinide chemistry

Eichler

2019

Radiochimica Acta

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“…Ref. [29]). As cluster 5 simulations are generally based on the assumption, that the gold surface around the adsorption site is absolutely stable (i.e., T = 0 K), the direct applicability of gathered results for estimating adsorption energies at high temperatures is questionable.…”

Section: Structure Of At − Au N Complexesmentioning

confidence: 99%

Adsorption of the astatine species on a gold surface: A relativistic density functional theory study

Demidov

Zaitsevskii

2018

Chemical Physics Letters

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“…(d) Several exotic cations beyond Rf (Z = 104) for which chemical compounds are known: Db 5+ (Z = 105) (Ga ¨ggeler & Tu ¨rler, 2014), Sg 6+ (Z = 106) (Hu ¨bener et al, 2001;Ga ¨ggeler & Tu ¨rler, 2014), Bh 7+ (Z = 107) (Eichler et al, 2000;Ga ¨ggeler & Tu ¨rler, 2014), Hs 8+ (Z = 108) (Ga ¨ggeler & Tu ¨rler, 2014) and Cn 2+ (Z = 112) (Chiera et al, 2015).…”

Section: Relativistic Calculationsmentioning

confidence: 99%

Revisited relativistic Dirac–Hartree–Fock X-ray scattering factors. II. Chemically relevant cations and selected monovalent anions for atoms with Z = 3–112

Olukayode¹,

Fischer²,

Volkov³

2023

Acta Cryst Sect A

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The previously described approach for determination of the relativistic atomic X-ray scattering factors (XRSFs) at the Dirac–Hartree–Fock level [Olukayode et al. (2023). Acta Cryst. A79, 59–79] has been used to evaluate the XRSFs for a total of 318 species including all chemically relevant cations [Greenwood & Earnshaw (1997). Chemistry of the Elements], six monovalent anions (O−, F−, Cl−, Br−, I−, At−), the ns 1 np 3 excited (valence) states of carbon and silicon, and several exotic cations (Db5+, Sg6+, Bh7+, Hs8+ and Cn2+) for which the chemical compounds have been recently identified, thus significantly extending the coverage relative to all the earlier studies. Unlike the data currently recommended by the International Union of Crystallography (IUCr) [Maslen et al. (2006). International Tables for Crystallography, Vol. C, Section 6.1.1, pp. 554–589], which originate from different levels of theory including the non-relativistic Hartree–Fock and correlated methods, as well as the relativistic Dirac–Slater calculations, the re-determined XRSFs come from a uniform treatment of all species within the same relativistic B-spline Dirac–Hartree–Fock approach [Zatsarinny & Froese Fischer (2016). Comput. Phys. Comm. 202, 287–303] that includes the Breit interaction correction and the Fermi nuclear charge density model. While it was not possible to compare the quality of the generated wavefunctions with that from the previous studies due to a lack (to the best of our knowledge) of such data in the literature, a careful comparison of the total electronic energies and the estimated atomic ionization energies with experimental and theoretical values from other studies instils confidence in the quality of the calculations. A combination of the B-spline approach and a fine radial grid allowed for a precise determination of the XRSFs for each species in the entire 0 ≤ sin θ/λ ≤ 6 Å−1 range, thus avoiding the necessity for extrapolation in the 2 ≤ sin θ/λ ≤ 6 Å−1 interval which, as was shown in the first study, may lead to inconsistencies. In contrast to the Rez et al. work [Acta Cryst. (1994), A50, 481–497], no additional approximations were introduced when calculating wavefunctions for the anions. The conventional and extended expansions were employed to produce interpolating functions for each species in both the 0 ≤ sin θ/λ ≤ 2 Å−1 and 2 ≤ sin θ/λ ≤ 6 Å−1 intervals, with the extended expansions offering a significantly better accuracy at a minimal computational overhead. The combined results of this and the previous study may be used to update the XRSFs for neutral atoms and ions listed in Vol. C of the 2006 edition of International Tables for Crystallography.

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Interaction of elemental mercury with selenium surfaces: model experiments for investigations of superheavy elements copernicium and flerovium

Cited by 9 publications

References 35 publications

The periodic table – an experimenter’s guide to transactinide chemistry

The periodic table – an experimenter’s guide to transactinide chemistry

Adsorption of the astatine species on a gold surface: A relativistic density functional theory study

Revisited relativistic Dirac–Hartree–Fock X-ray scattering factors. II. Chemically relevant cations and selected monovalent anions for atoms with Z = 3–112

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