A comparative study of molecular hydroxides of element 113 (I) and its possible analogs: Ab initio electronic structure calculations

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

“…Since the stabilization of binding energies upon increasing the cluster size n can be occasional, the convergence was additionally monitored by analyzing the Bader net charge [21,22] of the astatine atom as well as the equilibrium distance At-gold as functions of the cluster size. The applicability and overall accuracy of the used basis sets and the calculation technique has been demonstrated in the works [23,13].…”

“…This replacement is accompanied by a sharp reduction of the number of variables (i.e., the wave functions or electron densities depend only on the coordinates of the valence electrons) and by the elimination of the difficulty to approximate oscillations of the wave function in the vicinity of the atomic nuclei. RPPs were used for the representation of 60 core electrons of both, Au [19] as well as At [13]. Meanwhile, the outer-core electrons, i.e., 19 for Au and 25 for At, were explicitly described within the (7s6p6d1f) / [5s5p4d1f] Gaussian basis set for Au or the (7s12p6d1f) / [5s8p4d1f] one for At, respectively.…”

“…This confirms theoretical predictions concerning the electronic structure of Cn and Fl atoms: the strong relativistic stabilization of the s-and p 1/2 -shells in both Cn (6d 10 7s 2 ) and Fl (6d 10 7s 2 7p 2 1/2 ) results in a closed-shell character of the ground states of these atoms [14]. Due to this unique feature of the 7 th row of the Periodic Table, the electronic structure of a Nh atom can be interpreted as a Fl atom with a hole in its closed 7p 1/2 -subshell [13]. This observation seems to render astatine a closer chemical "relative" of Nh in comparison to the formal homologue Tl.…”

“…This raises the question of what one may learn from experiments with the lighter homologs of nihonium in terms of understanding the SHE's chemistry. Hence, finding a chemical pseudo-homolog appears to be a promising alternative [13].…”

“…Therefore, future experimental efforts may focus primarily on the efficient formation and detection of NhOH molecules -most likely the chemical species observed in the early investigations [7]. A study of the electronic structure of NhOH and AtOH molecules has been carried out earlier at the combined one-component coupled cluster CCSD(T) and two-component relativistic functional theory (2c-RDFT) level [13]. The therein calculated enthalpies for the elimination of the hydroxyl-group at 0 K for both of these molecules are fairly similar (188 kJ/mol for NhOH and 174 kJ/mol for AtOH) and much smaller than the corresponding value for Tl (319 kJ/mol).…”