Structure and Energetics of Embedded Si Patterns in Graphene

Author(s)
Daryoush Nosraty Alamdary, Jani Kotakoski, Toma Susi
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.

Organisation(s)
Physics of Nanostructured Materials
Journal
Physica Status Solidi (B) Basic Research
Volume
254
No. of pages
6
ISSN
0370-1972
Publication date
11-2017
Publication status
Published
Peer reviewed
Yes
Austrian Fields of Science 2012
103036 Theoretical physics, 210004 Nanomaterials, 103009 Solid state physics, 102009 Computer simulation
Keywords
Atom manipulation, Bond-order potentials, Density functional theory, Graphene, Quantum corrals, Silicon
ASJC Scopus subject areas
Electronic, Optical and Magnetic Materials, Condensed Matter Physics
Electronic versions
https://arxiv.org/abs/1704.08019
Portal url
https://ucris.univie.ac.at/portal/en/publications/structure-and-energetics-of-embedded-si-patterns-in-graphene(8151c2ba-2c79-4c75-8a4f-1828b015b4ec).html