Theoretical predictions of properties of group-2 elements including element 120 and their adsorption on noble metal surfacesPershina, V., Borschevsky, A. & Anton, J., 7-Apr-2012, In : Journal of Chemical Physics. 136, 13, 10 p., 134317.
Research output: Contribution to journal › Article › Academic › peer-review
Trends in properties of group-2 elements Ca through element 120 and their M-2 and MAu dimers were determined on the basis of atomic and molecular relativistic density functional theory calculations. The relativistic contraction and stabilization of the ns AO with increasing atomic number were shown to result in the inversion of trends both in atomic and molecular properties in group 2 beyond Ba, so that element 120 should be chemically similar to Sr. Due to the same reason, bonding in (120)(2) and 120Au should be the weakest among the considered here M-2 and MAu. Using calculated dissociation energies of M-2, the sublimation enthalpy, Delta H-sub, of element 120 of 150 kJ/mol was estimated via a correlation between these quantities in group 2. Using the M-Au binding energies, the adsorption enthalpies, Delta H-ads, of element 120 of 172 kJ/mol on gold, 127 kJ/mol on platinum, and 50 kJ/mol on silver were estimated via a correlation with known Delta H-ads in the group. These moderate values of Delta H-ads are indicative of a possibility of chromatography adsorption studies of element 120 on these noble metal surfaces. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3699232]
|Number of pages||10|
|Journal||Journal of Chemical Physics|
|Publication status||Published - 7-Apr-2012|
- ELECTRONIC-STRUCTURE, DENSITY, APPROXIMATION, MOLECULES, DIMERS, RADII, AUCA