Quantum chemical models for the absorption of endohedral clusters on Si(111)-(7 × 7): a subtle balance between W-Si and Si-Si bonding
The link between the intrinsic electronic properties of an endohedral metallo-silicon cluster, W@Si12, its ability to bind to a Si(111)-(7 × 7) surface and the impact on transmission properties is explored using periodic density functional theory. The W 5dz2 orbital, the LUMO of the isolated cluster...
| Main Authors: | , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
Royal Society of Chemistry
2019
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