SKM 2023 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 47: 2D Materials II: Growth, Structure and Substrate Interaction I

O 47.5: Vortrag

Mittwoch, 29. März 2023, 11:30–11:45, GER 37

Interaction of Au and Rh metals with h-BN on Rh(111) from theoretical calculations — •Krisztián Palotás — Wigner Research Center for Physics, Budapest, Hungary — ELKH-SZTE Reaction Kinetics and Surface Chemistry Research Group, Szeged, Hungary

Based on density functional theory calculations, the interaction of Au and Rh metal deposits with hexagonal boron nitride (h-BN) monolayer on a Rh(111) substrate in different model systems is studied. Significant differences in the metals' adsorption, growth and intercalation mechanisms are identified [1]. As an example, the formation of a 19-atoms Rh island in the pore of the nanomesh exhibits 3D growth, in contrast to a 2D island formation of Au [2]. We found that nitrogen vacancies and Rh show systematically lower energy barrier for atomic intercalation than boron vacancies and Au. Intercalation through the middle of a BN-divacancy provided the smallest energy barriers in our considered model systems. Our theoretical results provide a microscopic understanding of related experimental results [1].

Financial support from NKFI OTKA 124100 & 138714, the János Bolyai Research Grant of the Hungarian Academy of Sciences (BO/292/21/11) and the New National Excellence Program of the Ministry for Culture and Innovation from NKFI Fund (ÚNKP-22-5-BME-282) is gratefully acknowledged.

[1] G. Vári et al. submitted (2022). [2] A. P. Farkas et al. Appl. Catal. A Gen. 592, 117440 (2020).

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