Estimating the adsorption energy of element 113 on a gold surface

• Autorzy: Alexander Rusakov , Yuriy Demidov , Andréi Zaitsevskii
• Języki publikacji: EN

Abstrakty

EN

We report first-principle based studies of element 113 (E113) interactions with gold aimed primarily at estimating the adsorption energy in thermochromatographic experiments. The electronic structure of E113-Aun systems was treated within the accurate shape-consistent small core relativistic pseudopotential framework at the level of non-collinear relativistic density functional theory (RDFT) with specially optimised Gaussian basis sets. We used gold clusters with up to 58 atoms to simulate the adsorption site on the stable Au(111) surface. Stabilization of the E113-Aun binding energy and the net Bader charge of E113 and the neighboring Au atoms with respect to n indicated the cluster size used was appropriate. The resulting adsorption energy estimates lie within the 1.0–1.2 eV range, substantially lower than previously reported values.

Słowa kluczowe

EN

heaviest elements; relativistic electronic structure modeling; atom-at-a-time thermochromatography

• Czasopismo: Open Physics
• Rocznik: 2013
• Tom: 11
• Numer: 11
• Strony: 1537-1540

Daty

wydano

2013-11-01

online

2013-12-10

Twórcy

autor

Alexander Rusakov

• P. G. Demidov Yaroslavl State University, 14 Sovetskaya st., 150000, Yaroslavl, Russia,

autor

Yuriy Demidov

• FSBI “Petersburg Nuclear Physics Institute”, Leningrad district, 188300, Gatchina, Russia

autor

Andréi Zaitsevskii

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Identyfikatory

DOI

10.2478/s11534-013-0311-4