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• W3166559354 endingPage "9804" @default.
• W3166559354 startingPage "9796" @default.
• W3166559354 abstract "Adsorption energies (Eads) 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 Eads 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, Eads(Mc) should be ∼100 kJ/mol smaller than Eads(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 Eads, 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." @default.
• W3166559354 created "2021-06-22" @default.
• W3166559354 creator A5023579915 @default.
• W3166559354 creator A5036560494 @default.
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• W3166559354 date "2021-06-18" @default.
• W3166559354 modified "2023-10-16" @default.
• W3166559354 title "Reactivity of the Superheavy Element 115, Mc, and Its Lighter Homologue, Bi, with Respect to Gold and Hydroxylated Quartz Surfaces from Periodic Relativistic DFT Calculations: A Comparison with Element 113, Nh" @default.
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• W3166559354 doi "https://doi.org/10.1021/acs.inorgchem.1c01076" @default.
• W3166559354 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/34142795" @default.
• W3166559354 hasPublicationYear "2021" @default.
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