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
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https://zenodo.org/record/8187512
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资源简介：
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)
创建时间：
2023-07-27
