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Manuscript title: Versatile Nature of Oxygen Vacancies in Bismuth Vanadate Bulk and (001) Surface
Journal: J. Phys. Chem. Lett.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Hegner, Franziska Simone | - |
| dc.date.accessioned | 2019-08-28T18:03:43Z | - |
| dc.date.available | 2019-10-15T13:49:17Z | - |
| dc.date.created | 2019-08-28T20:03:42.021+02:00 | - |
| dc.date.issued | 2019-08-28T20:03:42.021+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/20756 | - |
| dc.description | (001) Surface of BiVO4 with localised O vacancy in subsurface (position 2) from PBEsol+U | - |
| dc.publisher | CMATE-CNR and INSTM | - |
| dc.publisher | Princeton University | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Versatile Nature of Oxygen Vacancies in Bismuth Vanadate Bulk and (001) Surface DOI: 10.1021/acs.jpclett.9b02552 Journal: J. Phys. Chem. Lett. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-133 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/acs.jpclett.9b02552 | * |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2019 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Photophysics | - |
| dc.title | Localised-vacancy-2_001-surface_PBE0-10_pbesol+u-geo_single-poin | - |
| dc.type | dataset | - |
| dc.date.updated | 2019-08-28T18:03:43Z | - |
| cml.program.name | QuantumEspresso | en |
| cml.program.version | 6.2 | en |
| cml.program.other | 13949:13950 | en |
| cml.method | PBE0 | en |
| cml.basisset | NORMCONS | en |
| cml.shelltype | Open | en |
| cml.charge | 0 | en |
| cml.energy.value | -132098.583221 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | Bi24O95V24 | en |
| cml.calculationtype | Single point | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Oxygen-vacancies_BiVO4 - DOI: 10.19061/iochem-bd-1-133 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/20756
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