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Class: 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.

URI: coremeta4cat:Surfaces

 classDiagram
    class Surfaces
    click Surfaces href "../../classes/Surfaces/"
      CalculatedProperty <|-- Surfaces
        click CalculatedProperty href "../../classes/CalculatedProperty/"

      Surfaces : description

      Surfaces : miller_indices

      Surfaces : rdf_type





        Surfaces --> "0..1 _recommended_" DefinedTerm : rdf_type
        click DefinedTerm href "../../classes/DefinedTerm/"



      Surfaces : slab_thickness

      Surfaces : surface_energy

      Surfaces : surface_termination_method

      Surfaces : title

      Surfaces : type





        Surfaces --> "0..1" DefinedTerm : type
        click DefinedTerm href "../../classes/DefinedTerm/"



      Surfaces : vacuum_spacing

      Surfaces : value

Inheritance

Slots

Name Cardinality and Range Description Inheritance
surface_energy *
Float		 Cleavage energy per unit area required to create the surface from the bulk.
A lower value indicates a more stable surface facet.		 direct
miller_indices *
String
 Miller indices of the modelled surface facet (e.g. "(111)", "(110)", "(100)"). direct
slab_thickness *
Float		 Thickness of the periodic slab model used to represent the surface. direct
vacuum_spacing *
Float		 Vacuum layer thickness added above the slab to prevent spurious
periodic interactions between slab images.		 direct
surface_termination_method *
String
 Method used to terminate the slab and handle dangling bonds
(e.g. H-passivation, OH-termination, dipole correction).		 direct
title 0..1
String
 This slot is described in more detail within the class in which it is used. QualitativeAttribute
description 0..1
String		 This slot is described in more detail within the class in which it is used. QualitativeAttribute
value 1
String		 The slot to provide the literal value of the QualitativeAttribute. QualitativeAttribute
type 0..1
DefinedTerm		 This slot is described in more detail within the class in which it is used. ClassifierMixin
rdf_type 0..1 recommended
DefinedTerm		 The slot to specify the ontology class that is instantiated by an entity. ClassifierMixin

Identifier and Mapping Information

Schema Source

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

Mappings

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

LinkML Source

Direct

name: Surfaces
description: '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.'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
is_a: CalculatedProperty
slots:
- surface_energy
- miller_indices
- slab_thickness
- vacuum_spacing
- surface_termination_method
class_uri: coremeta4cat:Surfaces

Induced

name: Surfaces
description: '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.'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
is_a: CalculatedProperty
attributes:
  surface_energy:
    name: surface_energy
    description: 'Cleavage energy per unit area required to create the surface from
      the bulk.

      A lower value indicates a more stable surface facet.'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:surface_energy
    alias: surface_energy
    owner: Surfaces
    domain_of:
    - Surfaces
    range: float
    multivalued: true
    unit:
      ucum_code: J/m2
  miller_indices:
    name: miller_indices
    description: Miller indices of the modelled surface facet (e.g. "(111)", "(110)",
      "(100)").
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:miller_indices
    alias: miller_indices
    owner: Surfaces
    domain_of:
    - Surfaces
    range: string
    multivalued: true
  slab_thickness:
    name: slab_thickness
    description: Thickness of the periodic slab model used to represent the surface.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:slab_thickness
    alias: slab_thickness
    owner: Surfaces
    domain_of:
    - Surfaces
    range: float
    multivalued: true
    unit:
      ucum_code: Ao
  vacuum_spacing:
    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
    owner: Surfaces
    domain_of:
    - Surfaces
    range: float
    multivalued: true
    unit:
      ucum_code: Ao
  surface_termination_method:
    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
    owner: Surfaces
    domain_of:
    - Surfaces
    range: string
    multivalued: true
  title:
    name: title
    description: This slot is described in more detail within the class in which it
      is used.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:title
    alias: title
    owner: Surfaces
    domain_of:
    - Activity
    - AgenticEntity
    - Any
    - Attribution
    - Catalogue
    - CatalogueRecord
    - ChecksumAlgorithm
    - Concept
    - ConceptScheme
    - DataService
    - Dataset
    - DatasetSeries
    - DefinedTerm
    - Distribution
    - Document
    - Entity
    - Frequency
    - Geometry
    - Identifier
    - LegalResource
    - LicenseDocument
    - LinguisticSystem
    - MediaType
    - MediaTypeOrExtent
    - PeriodOfTime
    - Plan
    - Policy
    - ProvenanceStatement
    - QualitativeAttribute
    - QuantitativeAttribute
    - Resource
    - RightsStatement
    - Role
    - Standard
    - SupportiveEntity
    - Surrounding
    - TimeInstant
    range: string
  description:
    name: description
    description: This slot is described in more detail within the class in which it
      is used.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:description
    alias: description
    owner: Surfaces
    domain_of:
    - Activity
    - AgenticEntity
    - Any
    - Attribution
    - Catalogue
    - CatalogueRecord
    - ChecksumAlgorithm
    - Concept
    - ConceptScheme
    - DataService
    - Dataset
    - DatasetSeries
    - Distribution
    - Document
    - Entity
    - Frequency
    - Geometry
    - Identifier
    - LegalResource
    - LicenseDocument
    - LinguisticSystem
    - MediaType
    - MediaTypeOrExtent
    - PeriodOfTime
    - Plan
    - Policy
    - ProvenanceStatement
    - QualitativeAttribute
    - QuantitativeAttribute
    - Resource
    - RightsStatement
    - Role
    - Standard
    - SupportiveEntity
    - Surrounding
    - TimeInstant
    range: string
  value:
    name: value
    description: The slot to provide the literal value of the QualitativeAttribute.
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: prov:value
    alias: value
    owner: Surfaces
    domain_of:
    - QualitativeAttribute
    - QuantitativeAttribute
    range: string
    required: true
  type:
    name: type
    description: This slot is described in more detail within the class in which it
      is used.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:type
    alias: type
    owner: Surfaces
    domain_of:
    - Agent
    - ClassifierMixin
    - Dataset
    - LicenseDocument
    range: DefinedTerm
    inlined: true
  rdf_type:
    name: rdf_type
    description: The slot to specify the ontology class that is instantiated by an
      entity.
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: rdf:type
    alias: rdf_type
    owner: Surfaces
    domain_of:
    - ClassifierMixin
    range: DefinedTerm
    recommended: true
    inlined: true
class_uri: coremeta4cat:Surfaces