Indirect mechanism of Au adatom diffusion on the Si(100) surface
Loading...
Access rights
openAccess
Journal Title
Journal ISSN
Volume Title
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
This publication is imported from Aalto University research portal.
View publication in the Research portal
View/Open full text file from the Research portal
Other link related to publication
View publication in the Research portal
View/Open full text file from the Research portal
Other link related to publication
Date
2022-05-15
Major/Subject
Mcode
Degree programme
Language
en
Pages
7
1-7
1-7
Series
Physical Review B, Volume 105, issue 20
Abstract
Calculations of the diffusion of a Au adatom on the dimer reconstructed Si(100)-2×1 surface reveal an interesting mechanism that differs significantly from a direct path between optimal binding sites, which are located in between dimer rows. Instead, the active diffusion mechanism involves promotion of the adatom to higher-energy sites on top of a dimer row and then fast migration along the row, visiting ca. a hundred sites at room temperature, before falling back down into an optimal binding site. This top-of-row mechanism becomes more important the lower is the temperature. The calculations are carried out by finding minimum energy paths on the energy surface obtained from density functional theory within the PBEsol functional approximation followed by kinetic Monte Carlo simulations of the diffusion over a range of temperature from 200 to 900 K. While the activation energy for the direct diffusion mechanism, both parallel and perpendicular to the dimer rows, is calculated to be 0.84 eV, the effective activation energy for the indirect mechanism parallel to the rows is on average 0.56 eV.Description
| openaire: EC/H2020/814416/EU//ReaxPro Funding Information: This project was funded by European Union's Horizon 2020 research and innovation programme under Grant Agreement No. 814416, and the Icelandic Research Fund. We thank Adam Foster for helpful discussions. The calculations were carried out at the Icelandic Research High Performance Computing (IRHPC) facility. Publisher Copyright: © 2022 American Physical Society.
Keywords
Other note
Citation
Peña-Torres , A , Ali , A , Stamatakis , M & Jónsson , H 2022 , ' Indirect mechanism of Au adatom diffusion on the Si(100) surface ' , Physical Review B , vol. 105 , no. 20 , 205411 , pp. 1-7 . https://doi.org/10.1103/PhysRevB.105.205411
