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cond-mat.mtrl-sci2026

Single-Atom Adsorption on h-BN along the Periodic Table of Elements: From Pristine Surface to Vacancy-Engineered Sites

Ana S. Dobrota, Natalia V. Skorodumova, Igor A. Pašti

The adsorption of single atoms on pristine and defected hexagonal boron nitride (h-BN) was systematically investigated using density functional theory. Elements from the first thre…