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Name oxygen-vacancy_defects_in_Cu2O(111)
Extended ID oxygen-vacancy_defects_in_Cu2O(111)_DongfangIannuzziAl-Hamdani__DS_ots0ul69q842_0
Description This dataset investigates the effect of defects, such as copper and oxygen vacancies, in cuprous oxide films. Structures include oxygen vacancies formed in proximity of a reconstructed Cu2O(111) surface, where the outermost unsaturated copper atoms are removed, thus forming non-stoichiometric surface layers with copper vacancies. Surface and bulk properties are addressed by modelling a thick and symmetric slab consisting of 8 atomic layers and 736 atoms. Configuration sets include bulk, slab, vacancy and oxygen gas. Version v1
Authors Nanchen Dongfang
Marcella Iannuzzi
Yasmine Al-Hamdani
DOI 10.60732/7fd4eb34

Cite as: Dongfang, N., Iannuzzi, M., and Al-Hamdani, Y. "oxygen-vacancy defects in Cu2O(111)." ColabFit, 2024.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements Cu (65.31%)
O (34.69%)
Number of Data Objects 864
Number of Configurations 864
Number of Atoms 606,270
Configuration Sets by Name oxygen-vacancy_defects_in_Cu2O(111)_bulk — Bulk configurations of Cu2O from oxygen-vacancy_defects_in_Cu2O(111)
oxygen-vacancy_defects_in_Cu2O(111)_slab — Slab configurations of Cu2O from oxygen-vacancy_defects_in_Cu2O(111)
oxygen-vacancy_defects_in_Cu2O(111)_oxygen_vacancy — Configurations of Cu2O with oxygen vacancy from oxygen-vacancy_defects_in_Cu2O(111)
oxygen-vacancy_defects_in_Cu2O(111)_O2 — O2 gas configurations from oxygen-vacancy_defects_in_Cu2O(111)
Configuration Sets by ID CS_a9vfxductq4q_0
Data Objects
ColabFit ID DS_ots0ul69q842_0
Files colabfitspec.json

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