Publication

Fully relativistic study of intermetallic dimers of group-1 elements K through element 119 and prediction of their adsorption on noble metal surfaces

Pershina, V., Borschevsky, A. & Anton, J., 20-Feb-2012, In : Chemical Physics. 395, p. 87-94 8 p.

Research output: Contribution to journalArticleAcademicpeer-review

Spectroscopic properties of group-1 M-2 and MAu (M = K, Rb, Cs, Fr, and element 119) were calculated using the 4c-DFT method. The results show that the relativistic contraction and stabilization of the ns(M) AO result in the inversion of trends both in atomic and molecular properties in group 1 beyond Cs. Electronegativity chi of the elements proves to decrease from Cs, the most electropositive element of all elements, to element 119, with its chi value approaching that of Na. Due to the largest relativistic effects on the 8s(119) AO in group 1, bonding in (119)(2) appears to be stronger than that of K-2, while bonding in 119Au should be the weakest out of all group-1 MAu. Using calculated dissociation energies of M-2, sublimation enthalpies, Delta H-sub, of Fr of 77 kJ/mol and element 119 of 94 kJ/mol were estimated using a linear correlation between these quantities in the chemical group. Using the M-Au binding energies, the adsorption enthalpies, -Delta H-ads, of 106 kJ/mol on gold, 76 kJ/mol on platinum, and 63 kJ/mol on silver were estimated for element 119 via a correlation with known Delta H-ads in the chemical group. These moderate Delta H-ads values are indicative of a possibility of chromatography adsorption studies of element 119 on the noble metal surfaces. (C) 2011 Elsevier B.V. All rights reserved.

Original languageEnglish
Pages (from-to)87-94
Number of pages8
JournalChemical Physics
Volume395
Publication statusPublished - 20-Feb-2012
Externally publishedYes

    Keywords

  • Element 119, Intermetallic dimers, Relativistic calculations, Relativistic effects, Adsorption on noble metals, DENSITY-FUNCTIONAL THEORY, DIRAC-KOHN-SHAM, IONIZATION-POTENTIALS, ELECTRON-AFFINITIES, DIATOMIC-MOLECULES, ALKALI ATOMS, BAND SYSTEM, SPECTROSCOPY, APPROXIMATION, RADII

ID: 31141199