• 文献标题:   Structure and Energetics of Embedded Si Patterns in Graphene
  • 文献类型:   Article
  • 作  者:   ALAMDARY DN, KOTAKOSKI J, SUSI T
  • 作者关键词:   atom manipulation, bondorder potential, density functional theory, graphene, silicon, quantum corral
  • 出版物名称:   PHYSICA STATUS SOLIDI BBASIC SOLID STATE PHYSICS
  • ISSN:   0370-1972 EI 1521-3951
  • 通讯作者地址:   Univ Vienna
  • 被引频次:   4
  • DOI:   10.1002/pssb.201700188
  • 出版年:   2017

▎ 摘  要

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 sp(3) 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.