English

Stable Thin Clathrate Layers

Materials Science 2025-05-06 v2

Abstract

We explore elemental Si, Ge and Sn free-standing slabs in diamond, clathrate and other competing structures and evaluate their stability by comparing Kohn-Sham total energies at the same atoms/area coverage ρ\rho. We find that within 3-6 ML range (in units of diamond monolayer), the surface energy stabilizes clathrates against the bulk-stable diamond structure or other competitors, for all three elements. At~1.3-1.6 ML coverages, Si and Ge stable layers are adatomic decorations of the puckered honeycomb lattice, forming a dumbbell--decorated pattern with rectangular unit cell. Analogical Sn layer is unstable to a web-like net of interconnected Sn9_9 clusters. The zoo of stable thin-layer non-diamond structures is completed by a Sn metallic bilayer at 2.3 ML coverage.

Keywords

Cite

@article{arxiv.2411.02370,
  title  = {Stable Thin Clathrate Layers},
  author = {Eva Pospíšilová},
  journal= {arXiv preprint arXiv:2411.02370},
  year   = {2025}
}

Comments

7 figures, 19 pages plus 55-page Supplemental Material

R2 v1 2026-06-28T19:47:48.087Z