Diffraction Structure — First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors

Measurement evidence

Diffraction Structure

First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors · Liu H., Li X., Shi C. et al. · Physical Chemistry Chemical Physics · 2018 · 16939-16948

5 measurement groups · 5 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

DFT-optimised lattice constant

free-standing CoDT nanosheet model · Model

Optimised 2D MDT kagome lattice constant for free-standing nanosheet.

Atmosphere
vacuum slab model
Geometry
2D periodic nanosheet
Context
pristine model
Measurement source
p003 · Results and discussion, Geometric properties and adsorption mechanisms
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
optimised lattice constant14.68 AngstromText
Exact Reported
p003 · Results and discussion, Geometric properties and adsorption mechanisms

DFT-optimised lattice constant

free-standing FeDT nanosheet model · Model

Optimised 2D MDT kagome lattice constant for free-standing nanosheet.

Atmosphere
vacuum slab model
Geometry
2D periodic nanosheet
Context
pristine model
Measurement source
p003 · Results and discussion, Geometric properties and adsorption mechanisms
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
optimised lattice constant14.81 AngstromText
Exact Reported
p003 · Results and discussion, Geometric properties and adsorption mechanisms

DFT-optimised lattice constant

free-standing NiDT nanosheet model · Model

Optimised 2D MDT kagome lattice constant for free-standing nanosheet.

Atmosphere
vacuum slab model
Geometry
2D periodic nanosheet
Context
pristine model
Measurement source
p003 · Results and discussion, Geometric properties and adsorption mechanisms
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
optimised lattice constant14.69 AngstromText
Exact Reported
p003 · Results and discussion, Geometric properties and adsorption mechanisms

DFT-optimised lattice constant

free-standing PdDT nanosheet model · Model

Optimised 2D MDT kagome lattice constant for free-standing nanosheet.

Atmosphere
vacuum slab model
Geometry
2D periodic nanosheet
Context
pristine model
Measurement source
p003 · Results and discussion, Geometric properties and adsorption mechanisms
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
optimised lattice constant15.08 AngstromText
Exact Reported
p003 · Results and discussion, Geometric properties and adsorption mechanisms

DFT-optimised lattice constant

free-standing PtDT nanosheet model · Model

Optimised 2D MDT kagome lattice constant for free-standing nanosheet.

Atmosphere
vacuum slab model
Geometry
2D periodic nanosheet
Context
pristine model
Measurement source
p003 · Results and discussion, Geometric properties and adsorption mechanisms
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
optimised lattice constant15.07 AngstromText
Exact Reported
p003 · Results and discussion, Geometric properties and adsorption mechanisms