Published July 26, 2023
| Version v1
Dataset
Open
Dataset from J. Am. Chem. Soc. paper: Off-Stoichiometric Restructuring and Sliding Dynamics of Hexagonal Boron Nitride Edges in Conditions of Oxidative Dehydrogenation of Propane
Authors/Creators
- 1. University of California, Los Angeles
- 2. University of Wisconsin -- Madison
Description
Dataset of the article "Off-Stoichiometric Restructuring and Sliding Dynamics of Hexagonal Boron Nitride Edges in Conditions of Oxidative Dehydrogenation of Propane" accepted in J. Am. Chem. Soc.
- armchair.db: The ASE database of all unique surface states from the grand canonical genetic algorithm (GCGA) searches of the restructured armchair edge of h-BN.
- zigzag.db: The ASE database of all unique surface states from the GCGA searches of the restructured zigzag edge of h-BN.
Other key info such as DFT-calculated energies and magnetic moments are included in the metadata of each entry in the ASE databases.
GCGA searches are performed using the workflow in the GOCIA package (https://github.com/zishengz/gocia)
Files
Files
(41.2 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:2206f90a6ef89e1ed8753de10ba96f6b
|
27.7 MB | Download |
|
md5:4439207ff5eb18e34c42b2504f06eb9f
|
13.5 MB | Download |