Data · dataset · 2016
The adsorption behaviours of Pt adatom on pristine and defective bilayer graphene
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The structural stability and electronic property of metal Pt atom anchors on two typical substrates (including the pristine and defective bilayer graphene, PBG and DBG) are studied using the first-principles calculations.
Description
For the PBG sheets, the Pt atom at the bridge site of bottom layer has only one stable adsorption, which is more stable than other sites of the top layer. For the DBG sheets, the doped Pt below defective site has the larger adsorption energy than that of the upper one.
Compared to the isolated graphene films, the Pt(111) substrate-supported graphene systems have effect on the adsorption energies of Pt adatom to some extent, but it does not affect the most preferable configurations. Moreover, the diffusion pathways and energy barriers of Pt adatom on PBG and DBG substrates are comparatively investigated. For the DBG sheets, the Pt dopant has smaller diffusion barrier on upper layer than that of the intercalation process through the defective site.
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Therefore, the Pt dopant prefers to diffuse on the top layer and then forms the metal impurity. This work provides valuable information on understanding the formation process and intercalation mechanism of metal adatom on graphene sheets.
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Where it is published
- Repository landing page figshare.com/articles/The_adsorption_behaviours_of_Pt_adatom_on_pristine_an… ↗
landing page · from DataCite
- DOI doi.org/10.6084/m9.figshare.3126769.v1 ↗
DOI / persistent id · from DataCite
Documentation and papers
- Creative Commons Attribution 4.0 International creativecommons.org/licenses/by/4.0/legalcode ↗
license · from DataCite
- IsSupplementTo 10.1080/00268976.2016.1162863 doi.org/10.1080/00268976.2016.1162863 ↗
publication · from DataCite
Catalogue records · 2
- DataCite API api.datacite.org/dois/10.6084/m9.figshare.3126769.v1 ↗
metadata API · from DataCite
- DataCite Commons commons.datacite.org/doi.org/10.6084/m9.figshare.3126769.v1 ↗
catalogue entry · from DataCite
Topics
- Stated by source
- Biological sciences · Chemical sciences · Health sciences · Physical sciences
- From keywords
- Bioinformatics and computational biology · Medicine & Health
- Inferred from text
- Density functional theory 65%
Related
Provenance · 1 source records, 14 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| DataCite | 10.6084/m9.figshare.3126769.v1 | 12 d ago | JSON v1 |
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