Data · dataset · 2024
2D pentagonal-graphene and pentagonal-silicene sheets engineered for the detection of DNA nucleobases for genetic biomarker: A DFT study
Listed in Materials Cloud Archive
The deposited structure models of DNA adsorbed on prisitne PG/p-Si and metal (Au/W) doped PG/p-Si sheets, have been subjected to first principles calculations based on DFT (PBE+vdW).
Description
The calculated binding affinity on PG and p-Si surface by M062X/6-31G* level of theory and adsorption energies by DFT predicts that PG has higher sensitivity towards DNA nucleic bases compared to p-Si with evident changes in their band structure properties.
Links
Where it is published
- Materials Cloud Archive record archive.materialscloud.org/records/bzch9-1xh79 ↗
landing page · from archive materialscloud org
- DOI doi.org/10.24435/materialscloud:cw-ct ↗
DOI / persistent id · from archive materialscloud org
Catalogue records · 1
- InvenioRDM API archive.materialscloud.org/api/records/bzch9-1xh79 ↗
metadata API · from archive materialscloud org
Topics
- Stated by source
- 2D materials · DFT · electronic structure
- From keywords
- Density functional theory
- Inferred from text
- Theory and design of materials 76%
Provenance · 1 source records, 11 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Materials Cloud Archive | bzch9-1xh79 | 2 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[field].anzsrc:field:340309 | enrichment · archive materialscloud org | taxonomy-embedding@1.1.0 | title+keywords+description (76%) |
| concepts[method].local:method:dft | mapping · archive materialscloud org | vocabulary-mapper@1.0.0 | keywords['DFT'] |
| concepts[topic].invenio_subject:archive_materialscloud_org:2d-materials | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:dft | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:electronic-structure | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| description | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | /metadata/description |
| license | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| publication_date | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| title | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | /metadata/title |
| updated_date | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 |