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- Title
Structure and Energetics of Embedded Si Patterns in Graphene.
- Authors
Nosraty Alamdary, Daryoush; Kotakoski, Jani; Susi, Toma
- Abstract
Recent experiments have revealed the possibility of precise electron beam manipulation of silicon impurities in graphene. Motivated by these findings and studies on metal surface quantum corrals, the question arises what kind of embedded Si structures are possible within the hexagonal lattice, and how these are limited by the distortion caused by the preference of Si for sp3 hybridization. In this work, we study the geometry and stability of elementary Si patterns in graphene, including lines, hexagons, triangles, circles, and squares. Due to the size of the required unit cells, to obtain the relaxed geometries we use an empirical bond-order potential as a starting point for density functional theory. Despite some interesting discrepancies, the classical geometries provide an effective route for the simulation of large structures.
- Subjects
CRYSTAL structure; SILICON; GRAPHENE; QUANTUM states; METALLIC surfaces; ELECTRON beams
- Publication
Physica Status Solidi (B), 2017, Vol 254, Issue 11, pn/a
- ISSN
0370-1972
- Publication type
Article
- DOI
10.1002/pssb.201700188