Designing Fe Nanostructures at Graphene/h-BN Interfaces
2013 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 117, no 42, 21763-21771 p.Article in journal (Refereed) Published
Tailor-made magnetic nanostructures offer a variety of functionalities useful for technological applications. In this work, we explore the possibilities of realizing Fe nanostructuresat the interfaces of 2D graphene and h-BN by ab initio density functional calculations. With the aid of ab initio Born-Oppenheimer molecular dynamics simulations and diffusion barriers calculated by the nudged elastic band method, we find that (i) diffusion barriers of Fe on BN are much smaller than those on graphene, (ii) the Fe adatoms form clusters within a short time interval (similar to 2.1 ps), and (iii) Fe clusters diffuse easily across the C-N interface but become immobile at the C-B interface. The calculated magnetic exchange coupling between Fe clustersat C-B interfaces varies nonmonotonically as a function of the width of BN separating thegraphene parts. One may envisage design of magnetic nanostnictures at the C-B interface of 2Dgraphene/h-BN hybrids to realize interesting applications related to spintronics.
Place, publisher, year, edition, pages
American Chemical Society (ACS), 2013. Vol. 117, no 42, 21763-21771 p.
Atom and Molecular Physics and Optics
IdentifiersURN: urn:nbn:se:uu:diva-208999DOI: 10.1021/jp405346rISI: 000326260000016OAI: oai:DiVA.org:uu-208999DiVA: diva2:655781
FunderKnut and Alice Wallenberg Foundation