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Journal
2013 | 11 | 11 | 1537-1540
Article title

Estimating the adsorption energy of element 113 on a gold surface

Content
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EN
Abstracts
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.
Publisher

Journal
Year
Volume
11
Issue
11
Pages
1537-1540
Physical description
Dates
published
1 - 11 - 2013
online
10 - 12 - 2013
Contributors
  • P. G. Demidov Yaroslavl State University, 14 Sovetskaya st., 150000, Yaroslavl, Russia, ar9@rice.edu
author
  • FSBI “Petersburg Nuclear Physics Institute”, Leningrad district, 188300, Gatchina, Russia
References
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11534-013-0311-4
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