Slot: surface_termination_method
Method used to terminate the slab and handle dangling bonds
(e.g. H-passivation, OH-termination, dipole correction).
URI: coremeta4cat:surface_termination_method Alias: surface_termination_method
Applicable Classes
| Name | Description | Modifies Slot |
|---|---|---|
| Surfaces | Surface properties of a catalyst computed from a periodic slab model, including surface energy, Miller index, slab thickness, and vacuum spacing. Central to heterogeneous catalysis modelling. |
no |
Properties
-
Range: String
-
Multivalued: True
Identifier and Mapping Information
Schema Source
- from schema: https://w3id.org/nfdi4cat/coremeta4cat
Mappings
| Mapping Type | Mapped Value |
|---|---|
| self | coremeta4cat:surface_termination_method |
| native | coremeta4cat:surface_termination_method |
LinkML Source
name: surface_termination_method
description: 'Method used to terminate the slab and handle dangling bonds
(e.g. H-passivation, OH-termination, dipole correction).'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
rank: 1000
slot_uri: coremeta4cat:surface_termination_method
alias: surface_termination_method
domain_of:
- Surfaces
range: string
multivalued: true