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 |
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Royal Society of Chemistry
2019
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| _version_ | 1797059835798224896 |
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| author | Jin, X Arcisauskaite, V McGrady, J |
| author_facet | Jin, X Arcisauskaite, V McGrady, J |
| author_sort | Jin, X |
| collection | OXFORD |
| description | 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, plays a critical role in all aspects, forming a covalent bond between the metal and the silicon surface, and then providing an effective transmission channel that allows current to flow from the surface to STM tip. The STM images therefore provide a very direct probe of the W-Si surface bond. |
| first_indexed | 2024-03-06T20:09:47Z |
| format | Journal article |
| id | oxford-uuid:2a2b6322-e8fd-45fe-ae79-ef144cae4089 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T20:09:47Z |
| publishDate | 2019 |
| publisher | Royal Society of Chemistry |
| record_format | dspace |
| spelling | oxford-uuid:2a2b6322-e8fd-45fe-ae79-ef144cae40892022-03-26T12:23:28ZQuantum chemical models for the absorption of endohedral clusters on Si(111)-(7 × 7): a subtle balance between W-Si and Si-Si bondingJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:2a2b6322-e8fd-45fe-ae79-ef144cae4089EnglishSymplectic Elements at OxfordRoyal Society of Chemistry2019Jin, XArcisauskaite, VMcGrady, JThe 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, plays a critical role in all aspects, forming a covalent bond between the metal and the silicon surface, and then providing an effective transmission channel that allows current to flow from the surface to STM tip. The STM images therefore provide a very direct probe of the W-Si surface bond. |
| spellingShingle | Jin, X Arcisauskaite, V McGrady, J Quantum chemical models for the absorption of endohedral clusters on Si(111)-(7 × 7): a subtle balance between W-Si and Si-Si bonding |
| title | Quantum chemical models for the absorption of endohedral clusters on Si(111)-(7 × 7): a subtle balance between W-Si and Si-Si bonding |
| title_full | Quantum chemical models for the absorption of endohedral clusters on Si(111)-(7 × 7): a subtle balance between W-Si and Si-Si bonding |
| title_fullStr | Quantum chemical models for the absorption of endohedral clusters on Si(111)-(7 × 7): a subtle balance between W-Si and Si-Si bonding |
| title_full_unstemmed | Quantum chemical models for the absorption of endohedral clusters on Si(111)-(7 × 7): a subtle balance between W-Si and Si-Si bonding |
| title_short | Quantum chemical models for the absorption of endohedral clusters on Si(111)-(7 × 7): a subtle balance between W-Si and Si-Si bonding |
| title_sort | quantum chemical models for the absorption of endohedral clusters on si 111 7 7 a subtle balance between w si and si si bonding |
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