Coverage-Dependent Structural Evolution of CoBr2 at the Au(111) Interface

Kerschbaumer, Samuel ; Ondrácek, Martin ; Hadjadj, Sebastien E. ; Stetsovych, Oleksandr ; Pinar Solé, Andrés ; Candia, Adriana Elizabet ; Angulo-Portugal, Paula ; Aguirre-Baños, Andrea ; Corso, Martina ; Serrate, David ; Lobo-Checa, Jorge ; Jelínek, Pavel ; Ilyn, Maxim ; Piaggi, Pablo M. ; Rogero, Celia

Resumen: Unraveling the growth mechanism of van der Waals materials is crucial for their device implementation, as this improves the overall film quality, allowing precise control of their electronic and magnetic properties in nanoscale applications. The initial structure formed on the substrate during growth is often assumed to be bulk-like, thereby neglecting the role of the surface in the assembly. Here, the coverage–dependent growth of CoBr2 on Au(111) from a stoichiometric molecular powder is studied using a combination of experimental techniques, machine–learning-driven molecular dynamics simulations and density functional theory calculations. It is found that CoBr2 molecules initially form a molecular precursor phase characterized by three-molecule clusters arranged in a surface–stabilized structure with long-range order and a periodic coincidence with Au(111). As the surface coverage is increased, this phase subsequently undergoes a transition to form the equilibrium van der Waals crystal layered structure observed for the bulk material. These findings challenge conventional views of direct van der Waals layer formation and provide new insight into the role of the substrate during the growth process.

Idioma: Inglés

DOI: 10.1002/advs.202508262

Año: 2025

Publicado en: Advanced Science (2025), e08262 [8 p.]
ISSN: 2198-3844

Financiación: info:eu-repo/grantAgreement/ES/DGA/E12-23R
Financiación: info:eu-repo/grantAgreement/EC/H2020/101064332/EU/Addressing molecular spin qubits by ESR-STM/QMOLESR
Financiación: info:eu-repo/grantAgreement/ES/MCIU/PID2020-114252GB-I00
Financiación: info:eu-repo/grantAgreement/EUR/MCIU/TED2021-130292B-C42
Financiación: info:eu-repo/grantAgreement/EUR/MCIU/TED2021-132388B-C43
Financiación: info:eu-repo/grantAgreement/ES/MICINN AEI/PID2022-138750NB-C21
Financiación: info:eu-repo/grantAgreement/ES/MICINN AEI/PID2022-138750NB-C22
Financiación: info:eu-repo/grantAgreement/ES/MCINN/PID2022-140845OB-C65
Financiación: info:eu-repo/grantAgreement/ES/MCIU/PID2023-148225NB-C31

Tipo y forma: Artículo (Versión definitiva)