cMOF Evidence Base
Computational Modelling — Emergence of Metallic Conductivity in Ordered One-Dimensional Coordination Polymer Thin Films upon Reductive Doping

Measurement evidence

Computational Modelling

Emergence of Metallic Conductivity in Ordered One-Dimensional Coordination Polymer Thin Films upon Reductive Doping · Nisula M., Karttunen A.J., Solano E. et al. · ACS Applied Materials and Interfaces · 2021 · 10249-10256

2 measurement groups · 10 results

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

DFT electronic band-structure and density-of-states calculations

Density functional theory

Pristine Cu-DMD 3D DFT model · Model

PBE0/TZVP; SeeK-path reciprocal-space paths; Fermi smearing 0.005 a.u. for model reduced with two H2 molecules per eight Cu-DMD units

Geometry
Periodic model
Context
Pristine, 2H/8Cu and 4H/8Cu Cu-DMD models
Measurement source
p006 / article p.10254 · Results and Discussion · Figure 3
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Pristine Cu-DMD calculated band gap3.2 eV——Text
Exact Reported		p006 / article p.10254 · Results and Discussion · Figure 3a
Further reduction increases in-gap bandsFurther reduction produces further in-gap bands with increased bandwidth——Text
Qualitative		p006 / article p.10254 · Results and Discussion · Figure 3c
Reduced model band crossing Fermi level2H/8Cu reduction forms a new in-gap dispersive band that intersects the Fermi level along Gamma-X——Text
Qualitative		p006 / article p.10254 · Results and Discussion · Figure 3b

DFT-PBE0/TZVP geometry optimisation and structure modelling with CRYSTAL17

Density functional theory

Pristine Cu-DMD 3D DFT model · Model

All-electron Gaussian-type TZVP basis sets; AFM and ferromagnetic order compared; reciprocal space for 3D systems sampled using 4 x 2 x 1 Monkhorst-Pack mesh

Temperature
0
Geometry
Periodic model
Context
Pristine and reduced Cu-DMD model systems
Measurement source
p003 / article p.10251 · Computational Details · Figure 1e,f; Figure S20
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Pristine interchain Cu-S distances3.54, 3.54 and 3.46 A in Figure S20a—visual read from rendered structural labelsVisual Estimate
Approximate		p014 / SI p.13 · Supporting Information · Figure S20a
Reduced-model interchain Cu-S distances2H/8Cu: about 3.07 and 3.35 A; 4H/8Cu: about 2.97 and 2.37 A—visual read from rendered structural labelsVisual Estimate
Approximate		p014 / SI p.13 · Supporting Information · Figure S20b,c
AFM ordering energetic preferenceAFM configuration favoured by about 60 kJ/mol per Cu atom—aboutText
Approximate		p003 / article p.10251 · Computational Details
Calculated diffraction d-spacingd = 7.7 A——Text
Rounded Reported		p004 / article p.10252 · Results and Discussion · Figure 1b
Cu-DMD_8units_H2_3D cell length a4.5380385000 A——SI Table
Exact Reported		p016 / SI p.15 · Structure models · CIF listing
Cu-DMD_8units_2xH2_3D cell length a4.3497565100 A——SI Table
Exact Reported		p018 / SI p.17 · Structure models · CIF listing
Pristine Cu-DMD_4units_3D cell length a4.5496092000 A——SI Table
Exact Reported		p015 / SI p.14 · Structure models · CIF listing