Low-index mesoscopic surface reconstructions of Au surfaces using Bayesian force fields
Abstract Metal surfaces have long been known to reconstruct, significantly influencing their structural and catalytic properties. Many key mechanistic aspects of these subtle transformations remain poorly understood due to limitations of previous simulation approaches. Using active learning of Bayes...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2024-05-01
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| Series: | Nature Communications |
| Online Access: | https://doi.org/10.1038/s41467-024-48192-6 |