Atomic arrangement of Si adatom on the Silicene/Ag(111) surface
masahiro.fukuda / T4_silicene_Si_adatom_on_Ag111
Overview
In this study, we used non-contact atomic force microscopy and scanning tunneling microscopy to visualize and control the Si adatom on $4 \times 4$-silicene monolayer on the Ag(111) surface at atomic resolution. The local reconstruction of monolayer silicene with Si adatom has been determined by density functional theory calculations. This database provides the input files and the results of the DFT calculations by OpenMX.
- URL
- https://isspns-gitlab.issp.u-tokyo.ac.jp/masahiro.fukuda/T4_silicene_Si_adatom_on_Ag111
- DOI
- 10.1016/j.apsusc.2023.157336
- Citations
- 3 (OpenAlex, as of 2026-10-05)
- Authors
- Yuuki Adachi, Runnan Zhang, Xinbo Wang, Masahiro Fukuda, Taisuke Ozaki, Yoshiaki Sugimoto
- License
- CC BY 4.0
- Keywords
- siliceneSi adatomsAg(111) substratetwo-dimensional islandslocal reconstructionband structure tuningatomic manipulationtwo-dimensional materials (keywords of the paper, from OpenAlex)
- Category
- Electronic structure (solid state physics)
- References
- Applied Surface Science, 157336 (2023).
- Related software
- OpenMX (Links to: PASUMS software catalog)
- Contact
- masahiro.fukuda__at__issp.u-tokyo.ac.jp (Please replace __at__ with @.)
Paper and citation
If you use this data, please cite the following paper.
Yuuki Adachi et al., "Atomic arrangement of Si adatom on the Silicene/Ag(111) surface", Applied Surface Science 630, 157336 (2023). https://doi.org/10.1016/j.apsusc.2023.157336
Show BibTeX
@article{Adachi_2023, title={Atomic arrangement of Si adatom on the Silicene/Ag(111) surface}, volume={630}, ISSN={0169-4332}, url={http://dx.doi.org/10.1016/j.apsusc.2023.157336}, DOI={10.1016/j.apsusc.2023.157336}, journal={Applied Surface Science}, publisher={Elsevier BV}, author={Adachi, Yuuki and Zhang, Runnan and Wang, Xinbo and Fukuda, Masahiro and Ozaki, Taisuke and Sugimoto, Yoshiaki}, year={2023}, month=Sept, pages={157336} }Bibliographic details and the open-access link are from OpenAlex; the BibTeX is from doi.org (as registered by the publisher).
README
Atomic arrangement of Si adatom on the Silicene/Ag(111) surface
About
In this study, we used non-contact atomic force microscopy and scanning tunneling microscopy to visualize and control the Si adatom on $4 \times 4$-silicene monolayer on the Ag(111) surface at atomic resolution. The local reconstruction of monolayer silicene with Si adatom has been determined by density functional theory calculations. This database provides the input files and the results of the DFT calculations by OpenMX.
License, Copyright of the database
- CC BY 4.0
We hope that you cite the reference when you publish the results using our data:
Applied Surface Science, 157336 (2023).
Usage
Install Database
Using git
git clone https://isspns-gitlab.issp.u-tokyo.ac.jp/masahiro.fukuda/T4_silicene_Si_adatom_on_Ag111.gitOn browser Click the download button of this project.
Data info
- This database includes input files and geometrical optimization results of the $\alpha$-phase and $\beta$-phase of ($4 \times 4$) silicene with/without Si adatom at T4' or H3' site on Ag(111) surface.
data/T4/GGA_3layers- GGA is applied for DFT calculations.
- The 3 atomic layers of Ag(111) are used as the substrate.
data/T4/GGA_3layers/k331_E300- $3 \times 3 \times 1$ mesh of k points and the cut off energy $E_{\rm cut}=300 ({\rm Ry})$.
data/T4/GGA_3layers/k331_E300/T4_alpha_H3p- T4_alpha (T4_beta) means $\alpha$-phase ($\beta$-phase) of ($4 \times 4$) silicene on Ag(111).
- T4p (H3p) means silicene with adatom at T4' (H3') site.
data/T4/GGA_7layers_unfolding- Results of unfolding band weight and partial DOS calculations.
- The other data for 5, 6, 7, 8 layers is similar to the above data structure.
Contact
Masahiro FUKUDA (ISSP, Univ. of Tokyo) masahiro.fukuda__at__issp.u-tokyo.ac.jp please replace __at__ by @.
Source: https://isspns-gitlab.issp.u-tokyo.ac.jp/masahiro.fukuda/T4_silicene_Si_adatom_on_Ag111 README