Slot: vacuum_spacing

Vacuum layer thickness added above the slab to prevent spurious

periodic interactions between slab images.

URI: coremeta4cat:vacuum_spacing Alias: vacuum_spacing

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: Float

• Multivalued: True

Identifier and Mapping Information

Schema Source

• from schema: https://w3id.org/nfdi4cat/coremeta4cat

Mappings

Mapping Type	Mapped Value
self	coremeta4cat:vacuum_spacing
native	coremeta4cat:vacuum_spacing

LinkML Source

name: vacuum_spacing
description: 'Vacuum layer thickness added above the slab to prevent spurious

  periodic interactions between slab images.'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
rank: 1000
slot_uri: coremeta4cat:vacuum_spacing
alias: vacuum_spacing
domain_of:
- Surfaces
range: float
multivalued: true
unit:
  ucum_code: Ao