Full-text resources of PSJD and other databases are now available in the new Library of Science.
Visit https://bibliotekanauki.pl

Refine search results

Journals help

  1. 1 Open Physics

Years help

  1. 1 2013

Authors help

  1. 1 Demidov Y.

  2. 1 Rusakov A.

  3. 1 Zaitsevskii A.

Preferences help
Polish version English version Language
enabled [disable] Abstract
Number of results

Results found: 1

Number of results on page
first rewind previous Page / 1 next fast forward last

Search results

Search:
in the keywords:  relativistic electronic structure modeling
help Sort By:

help Limit search:
first rewind previous Page / 1 next fast forward last
1
Content available remote

Estimating the adsorption energy of element 113 on a gold surface

100%
Rusakov A., Demidov Y., Zaitsevskii A.
Open Physics
|
2013
|
vol. 11
|
issue 11
1537-1540
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.
first rewind previous Page / 1 next fast forward last
JavaScript is turned off in your web browser. Turn it on to take full advantage of this site, then refresh the page.