Adsorption energies (E
ads) of the superheavy
element (SHE) Mc, its lighter homologue (Bi), as well as of another
superheavy element Nh and some lighter homologues of SHEs on gold
and hydroxylated quartz surfaces are predicted via periodic relativistic
density functional theory calculations. The aim of this study is to
support “one-atom-at-a-time” gas-phase chromatography
experiments that are examining the reactivity and volatility of Mc.
The obtained E
ads values of the Bi and
Mc atoms on the Au(111) surface are >200 kJ/mol. On the hydroxylated
quartz surface, Mc should adsorb with a minimal energy of 58 kJ/mol.
On both types of surfaces, E
ads(Mc) should
be ∼100 kJ/mol smaller than E
ads(Bi) due to strong relativistic effects on its valence 7p electrons.
A comparison with other SHEs under investigation shows that Mc should
adsorb on gold more strongly than Cn, Nh, and Fl, while on quartz,
Mc should adsorb like Nh, with both of them absorbing more strongly
than volatile Cn and Fl. The highest reactivity of Mc in the row of
the 7p elements is caused by the largest orbital and relativistic
destabilization and expansion of the 7p3/2 atomic orbital.
Using the calculated E
ads, the distribution
of the Nh and Mc events in the gas-phase chromatography column with
quartz and gold-plated detectors is predicted via Monte Carlo simulations.
As a result, Mc atoms should be almost 100% adsorbed in the first
section of the chromatography column on quartz, while a few atoms
of Nh can reach the second part of the column with gold-plated detectors.