Open this publication in new window or tab >>2020 (English)In: The Journal of Physical Chemistry Letters, E-ISSN 1948-7185, The Journal of Physical Chemistry Letters, Vol. 11, no 21, p. 8930-8936Article in journal (Refereed) Published
Abstract [en]
Fabrication of high-performance heterostructure devices requires fundamental understanding of the diffusion dynamics of metal species on 2D materials. Here, we investigate the room-temperature diffusion of Ag, Au, Cu, Pd, Pt, and Ru adatoms on graphene using ab initio and classical molecular dynamics simulations. We find that Ag, Au, Cu, and Pd follow Lévy walks, in which adatoms move continuously within ∼1–4 nm2 domains during ∼0.04 ns timeframes, and they occasionally perform ∼2–4 nm flights across multiple surface adsorption sites. This anomalous diffusion pattern is associated with a flat (<50 meV) potential energy landscape (PEL), which renders surface vibrations important for adatom migration. The latter is not the case for Pt and Ru, which encounter a significantly rougher PEL (>100 meV) and, hence, migrate via conventional random walks. Thus, adatom anomalous diffusion is a potentially important aspect for modeling growth of metal films and nanostructures on 2D materials.
Place, publisher, year, edition, pages
Washington, DC, United States: American Chemical Society, 2020
National Category
Physical Chemistry
Identifiers
urn:nbn:se:liu:diva-171416 (URN)10.1021/acs.jpclett.0c02375 (DOI)000589920000001 ()32986445 (PubMedID)2-s2.0-85095799468 (Scopus ID)
Note
Funding agencies: Swedish research council (contract VR-2015-04630), ÅForsk foundation (contract ÅF 19-137), Olle Engkvist foundation (contract SOEB 190-312), Swedish Research Council through Grant Agreement No. VR-2015-04630
2020-11-162020-11-162024-07-04Bibliographically approved