Cargando…
The electric field gradient as a signature of the binding and the local structure of adatoms on graphene
We examined the interaction between adatoms and graphene for Ag, Cd, In and Hg by density functional theory. We establish a relation between the binding energy and the electric-field gradient tensor (EFG) for each atom, which indicates that hyperfine interactions can be used to probe the binding and...
| Autores principales: | , , , , , , , , |
|---|---|
| Lenguaje: | eng |
| Publicado: |
2021
|
| Acceso en línea: | https://dx.doi.org/10.1007/s00339-021-04722-3 http://cds.cern.ch/record/2800455 |
| _version_ | 1780972634989658112 |
|---|---|
| author | Fenta, A S Amorim, C O Gonçalves, J N Fortunato, N Barbosa, M B Cottenier, S Correia, J G Pereira, L M C Amaral, V S |
| author_facet | Fenta, A S Amorim, C O Gonçalves, J N Fortunato, N Barbosa, M B Cottenier, S Correia, J G Pereira, L M C Amaral, V S |
| author_sort | Fenta, A S |
| collection | CERN |
| description | We examined the interaction between adatoms and graphene for Ag, Cd, In and Hg by density functional theory. We establish a relation between the binding energy and the electric-field gradient tensor (EFG) for each atom, which indicates that hyperfine interactions can be used to probe the binding and stability of adatoms on graphene. The EFG is also shown to be a fingerprint for the local configuration, even at the sub-Angstrom scale. This work demonstrates how suitable hyperfine methods, such as perturbed angular correlation spectroscopy, can be used to experimentally unravel details of atomic adsorption on graphene, and by extension on two-dimensional materials in general. |
| id | cern-2800455 |
| institution | Organización Europea para la Investigación Nuclear |
| language | eng |
| publishDate | 2021 |
| record_format | invenio |
| spelling | cern-28004552022-01-26T22:36:34Zdoi:10.1007/s00339-021-04722-3http://cds.cern.ch/record/2800455engFenta, A SAmorim, C OGonçalves, J NFortunato, NBarbosa, M BCottenier, SCorreia, J GPereira, L M CAmaral, V SThe electric field gradient as a signature of the binding and the local structure of adatoms on grapheneWe examined the interaction between adatoms and graphene for Ag, Cd, In and Hg by density functional theory. We establish a relation between the binding energy and the electric-field gradient tensor (EFG) for each atom, which indicates that hyperfine interactions can be used to probe the binding and stability of adatoms on graphene. The EFG is also shown to be a fingerprint for the local configuration, even at the sub-Angstrom scale. This work demonstrates how suitable hyperfine methods, such as perturbed angular correlation spectroscopy, can be used to experimentally unravel details of atomic adsorption on graphene, and by extension on two-dimensional materials in general.oai:cds.cern.ch:28004552021 |
| spellingShingle | Fenta, A S Amorim, C O Gonçalves, J N Fortunato, N Barbosa, M B Cottenier, S Correia, J G Pereira, L M C Amaral, V S The electric field gradient as a signature of the binding and the local structure of adatoms on graphene |
| title | The electric field gradient as a signature of the binding and the local structure of adatoms on graphene |
| title_full | The electric field gradient as a signature of the binding and the local structure of adatoms on graphene |
| title_fullStr | The electric field gradient as a signature of the binding and the local structure of adatoms on graphene |
| title_full_unstemmed | The electric field gradient as a signature of the binding and the local structure of adatoms on graphene |
| title_short | The electric field gradient as a signature of the binding and the local structure of adatoms on graphene |
| title_sort | electric field gradient as a signature of the binding and the local structure of adatoms on graphene |
| url | https://dx.doi.org/10.1007/s00339-021-04722-3 http://cds.cern.ch/record/2800455 |
| work_keys_str_mv | AT fentaas theelectricfieldgradientasasignatureofthebindingandthelocalstructureofadatomsongraphene AT amorimco theelectricfieldgradientasasignatureofthebindingandthelocalstructureofadatomsongraphene AT goncalvesjn theelectricfieldgradientasasignatureofthebindingandthelocalstructureofadatomsongraphene AT fortunaton theelectricfieldgradientasasignatureofthebindingandthelocalstructureofadatomsongraphene AT barbosamb theelectricfieldgradientasasignatureofthebindingandthelocalstructureofadatomsongraphene AT cotteniers theelectricfieldgradientasasignatureofthebindingandthelocalstructureofadatomsongraphene AT correiajg theelectricfieldgradientasasignatureofthebindingandthelocalstructureofadatomsongraphene AT pereiralmc theelectricfieldgradientasasignatureofthebindingandthelocalstructureofadatomsongraphene AT amaralvs theelectricfieldgradientasasignatureofthebindingandthelocalstructureofadatomsongraphene AT fentaas electricfieldgradientasasignatureofthebindingandthelocalstructureofadatomsongraphene AT amorimco electricfieldgradientasasignatureofthebindingandthelocalstructureofadatomsongraphene AT goncalvesjn electricfieldgradientasasignatureofthebindingandthelocalstructureofadatomsongraphene AT fortunaton electricfieldgradientasasignatureofthebindingandthelocalstructureofadatomsongraphene AT barbosamb electricfieldgradientasasignatureofthebindingandthelocalstructureofadatomsongraphene AT cotteniers electricfieldgradientasasignatureofthebindingandthelocalstructureofadatomsongraphene AT correiajg electricfieldgradientasasignatureofthebindingandthelocalstructureofadatomsongraphene AT pereiralmc electricfieldgradientasasignatureofthebindingandthelocalstructureofadatomsongraphene AT amaralvs electricfieldgradientasasignatureofthebindingandthelocalstructureofadatomsongraphene |