Article

# Is eka-mercury (element 112) a group 12 metal?

Max-Planck-Institut für Physik komplexer Systeme, Nöthnitzer Strasse 38, 01187 Dresden, Germany.

Angewandte Chemie International Edition (Impact Factor: 11.34). 01/2007; 46(10):1663-6. DOI: 10.1002/anie.200604262 Source: PubMed

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**ABSTRACT:**The pressure dependence of bulk properties for the group 12 chalcogenides MX (M = Zn, Cd, Hg; X = S, Se, Te) from density functional theory are presented. Energy-volume and corresponding enthalpy-pressure relationships are determined to obtain the transition paths and properties of various high-pressure phases. The influence of relativistic effects is discussed with the aim to explain the unique behavior of the mercury chalcogenides as compared to the lighter zinc and cadmium homologs at high pressures. The neglect of relativistic effects leads to a more CdX like behavior of the mercury chalcogenides, and the pronounced change in coordination of the cinnabar phase at high pressures is due to relativistic effects.The Journal of Chemical Physics 07/2012; 137(3):034705. · 3.12 Impact Factor - [Show abstract] [Hide abstract]

**ABSTRACT:**Fully relativistic, four-component density functional theory electronic structure calculations were performed for the MAu dimers of the 7p elements, 113 through 118, and their 6p homologs, Tl through Rn. It was shown that the M-Au bond strength should decrease from the 6p to 7p homologs in groups 13 and 14, while it should stay about the same in groups 15 through 17 and even increase in group 18. This is in contrast with the decreasing trend in the M-M bond strength in groups 15 through 17. The reason for these trends is increasingly important relativistic effects on the np AOs of these elements, particularly their large spin-orbit splitting. Trends in the adsorption energies of the heaviest elements and their homologs on gold are expected to be related to those in the binding energies of MAu, while sublimation enthalpies are closely connected to the binding energies of the MM dimers. Lack of a correlation between the MAu and MM binding energies means that no correlation can also be expected between adsorption enthalpies on gold and sublimation enthalpies in groups 15 through 17. No linear correlation between these quantities is established in the row of the 6p elements, as well as no one is expected in the row of the 7p elements.The Journal of Chemical Physics 09/2010; 133(10):104304. · 3.12 Impact Factor -
##### Article: A relativistic time-dependent density functional study of the excited states of the mercury dimer.

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**ABSTRACT:**In previous works on Zn2 and Cd2 dimers we found that the long-range corrected CAMB3LYP gives better results than other density functional approximations for the excited states, especially in the asymptotic region. In this paper, we use it to present a time-dependent density functional (TDDFT) study for the ground-state as well as the excited states corresponding to the (6s(2) + 6s6p), (6s(2) + 6s7s), and (6s(2) + 6s7p) atomic asymptotes for the mercury dimer Hg2. We analyze its spectrum obtained from all-electron calculations performed with the relativistic Dirac-Coulomb and relativistic spinfree Hamiltonian as implemented in DIRAC-PACKAGE. A comparison with the literature is given as far as available. Our result is excellent for the most of the lower excited states and very encouraging for the higher excited states, it shows generally good agreements with experimental results and outperforms other theoretical results. This enables us to give a detailed analysis of the spectrum of the Hg2 including a comparative analysis with the lighter dimers of the group 12, Cd2, and Zn2, especially for the relativistic effects, the spin-orbit interaction, and the performance of CAMB3LYP and is enlightened for similar systems. The result shows, as expected, that spinfree Hamiltonian is less efficient than Dirac-Coulomb Hamiltonian for systems containing heavy elements such as Hg2.The Journal of Chemical Physics 01/2014; 140(2):024304. · 3.12 Impact Factor

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