Supplementary data for "Vacancy defect configurations in the metal-organic framework UiO-66: Energetics and electronic structure"
| Main Author: | K. L. Svane |
|---|---|
| Format: | info dataset |
| Terbitan: |
, 2018
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| Subjects: | |
| Online Access: |
https://zenodo.org/record/1064111 |
Daftar Isi:
- Optimised structures for UiO-66 with various defect configurations in VASP POSCAR format. For naming see the associated paper (DOI:10.1039/c7ta11155j).
- The authors acknowledge computing support from the UK national supercomputing service (Archer), via membership of the UK Materials Chemistry Consortium which is funded by EPSRC (EP/L000202), and from the University of Bath computing services (Balena).