English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Tools annual

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Presents the access of premium content as premium feature

Premium Content

Global: Zendy Plus annual

Global: Zendy Free Plan

Identifying the atomic structure of organic-inorganic interfaces ischallenging with our current research tools. Interpreting the structure ofcomplex molecular adsorbates from microscopy images can be difficult, and usingatomistic simulations to find the most stable structures is limited to partialexploration of the potential energy surface due to the high-dimensional phasespace. In this study, we present the recently developed Bayesian OptimizationStructure Search (BOSS) method as an efficient solution for identifying thestructure of non-planar adsorbates. We apply BOSS with density-functionaltheory simulations to detect the stable adsorbate structures of (1S)-camphor onthe Cu(111) surface. We identify the optimal structure among 8 unique types ofstable adsorbates, in which camphor chemisorbs via oxygen (global minimum) orphysisorbs via hydrocarbons to the Cu(111) surface. This study demonstratesthat new cross-disciplinary tools, like BOSS, facilitate the description ofcomplex surface structures and their properties, and ultimately allow us totune the functionality of advanced materials.

Detecting stable adsorbates of (1S)-camphor on Cu(111) with Bayesian optimization