cMOF Evidence Base
Computational Modelling — Million-fold electrical conductivity enhancement in Fe2(DEBDC) versus Mn2(DEBDC) (E = S, O)

Measurement evidence

Computational Modelling

Million-fold electrical conductivity enhancement in Fe2(DEBDC) versus Mn2(DEBDC) (E = S, O) · Sun L., Hendon C.H., Minier M.A. et al. · Journal of the American Chemical Society · 2015 · 6164-6167

4 measurement groups · 11 results

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

DFT: VASP, PAW, PBEsol relaxation, HSE06 electronic properties

Density functional theory

DFT model Fe2(DOBDC)(DMF)2 · Model

Periodic Kohn-Sham DFT; 500 eV cutoff; Gamma-point sampling.

Geometry
periodic model
Context
model of pristine guest-free framework
Measurement source
S30 · Computational Details · Figure 3, Table 1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
calculated band gapMarked as a best value within this paper1.47 eV——Table
Exact Reported		6166 · Table 1 · Table 1, Figure 3
calculated work functionMarked as a best value within this paper2.81 eV——Table
Exact Reported		6166 · Table 1 · Table 1, Figure 3
Fe contribution to valence band83%——Text
Exact Reported		6167 · main text · Figure 3

DFT: VASP, PAW, PBEsol relaxation, HSE06 electronic properties

Density functional theory

DFT model Fe2(DSBDC)(DMF)2 · Model

Periodic Kohn-Sham DFT; 500 eV cutoff; Gamma-point sampling; vacuum alignment by spherical Hartree potential averaging.

Geometry
periodic model
Context
model of pristine guest-free framework
Measurement source
S30 · Computational Details · Figure 3, Table 1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
calculated band gap1.92 eV——Table
Exact Reported		6166 · Table 1 · Table 1, Figure 3
calculated work function3.71 eV——Table
Exact Reported		6166 · Table 1 · Table 1, Figure 3
Fe contribution to valence band53%——Text
Exact Reported		6167 · main text · Figure 3
S contribution to valence band14%——Text
Exact Reported		6167 · main text · Figure 3

DFT: VASP, PAW, PBEsol relaxation, HSE06 electronic properties

Density functional theory

DFT model Mn2(DOBDC)(DMF)2 · Model

Periodic Kohn-Sham DFT; 500 eV cutoff; Gamma-point sampling.

Geometry
periodic model
Context
model of pristine guest-free framework
Measurement source
S30 · Computational Details · Figure 3, Table 1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
calculated band gap2.48 eV——Table
Exact Reported		6166 · Table 1 · Table 1, Figure 3
calculated work function3.72 eV——Table
Exact Reported		6166 · Table 1 · Table 1, Figure 3

DFT: VASP, PAW, PBEsol relaxation, HSE06 electronic properties

Density functional theory

DFT model Mn2(DSBDC)(DMF)2 · Model

Periodic Kohn-Sham DFT; 500 eV cutoff; Gamma-point sampling.

Geometry
periodic model
Context
model of pristine guest-free framework
Measurement source
S30 · Computational Details · Figure 3, Table 1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
calculated band gap2.60 eV——Table
Exact Reported		6166 · Table 1 · Table 1, Figure 3
calculated work function3.81 eV——Table
Exact Reported		6166 · Table 1 · Table 1, Figure 3