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| Format: | Preprint |
| Published: |
2024
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2411.02370 |
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| _version_ | 1866909599294029824 |
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| author | Pospíšilová, Eva |
| author_facet | Pospíšilová, Eva |
| contents | 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 $ρ$. 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 Sn$_9$ clusters. The zoo of stable thin-layer non-diamond structures is completed by a Sn metallic bilayer at 2.3 ML coverage. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2411_02370 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Stable Thin Clathrate Layers Pospíšilová, Eva Materials Science 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 $ρ$. 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 Sn$_9$ clusters. The zoo of stable thin-layer non-diamond structures is completed by a Sn metallic bilayer at 2.3 ML coverage. |
| title | Stable Thin Clathrate Layers |
| topic | Materials Science |
| url | https://arxiv.org/abs/2411.02370 |