Computational Modelling — Solvent-Directed Assembly of π-Stacked 3D Metal-Organic Frameworks with Tunable Conductivity Enhanced by C60 Encapsulation

5 measurement groups · 10 results

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

NU-4000 · Single Crystal

500 eV cutoff; force convergence 0.01 eV A-1; energy convergence 1e-5 eV; Gamma-centred k-point grid; conjugate-gradient optimisation

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
LUMO-LUMO+1 gap	2.19 eV	—	—	Text Rounded Reported	main p007-p008 / journal p20905-p20906 · Density Functional Theory Simulation · Figures S33-S37
spin-down band gap	0.17 eV	—	—	Text Rounded Reported	main p007-p008 / journal p20905-p20906 · Density Functional Theory Simulation · Figures S33-S37
spin-up band gap	0.63 eV	—	—	Text Rounded Reported	main p007-p008 / journal p20905-p20906 · Density Functional Theory Simulation · Figures S33-S37

NU-4001 · Single Crystal

500 eV cutoff; force convergence 0.01 eV A-1; energy convergence 1e-5 eV; Gamma-centred k-point grid; conjugate-gradient optimisation

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
LUMO+1-LUMO+2 gap	1.05 eV	—	—	Text Rounded Reported	main p007-p008 / journal p20905-p20906 · Density Functional Theory Simulation · Figures S33-S37
spin-up LUMO-LUMO+1 gap	0.52 eV	—	—	Text Rounded Reported	main p007-p008 / journal p20905-p20906 · Density Functional Theory Simulation · Figures S33-S37
spin-down band gap	0.37 eV	—	—	Text Rounded Reported	main p007-p008 / journal p20905-p20906 · Density Functional Theory Simulation · Figures S33-S37
spin-up band gap	0.83 eV	—	—	Text Rounded Reported	main p007-p008 / journal p20905-p20906 · Density Functional Theory Simulation · Figures S33-S37

NU-4002 · Single Crystal

500 eV cutoff; force convergence 0.01 eV A-1; energy convergence 1e-5 eV; Gamma-centred k-point grid; conjugate-gradient optimisation

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
LUMO-LUMO+1 gap	0.31 eV	—	—	Text Rounded Reported	main p007-p008 / journal p20905-p20906 · Density Functional Theory Simulation · Figures S33-S37

NU-4003 · Single Crystal

500 eV cutoff; force convergence 0.01 eV A-1; energy convergence 1e-5 eV; Gamma-centred k-point grid; conjugate-gradient optimisation

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT electronic-structure interpretation	unoccupied states show more continuous distribution in both spin channels	—	—	Text Qualitative	main p008 / journal p20906 · Density Functional Theory Simulation · Figures S36-S37

NU-4003-C60 · Single Crystal

500 eV cutoff; force convergence 0.01 eV A-1; energy convergence 1e-5 eV; Gamma-centred k-point grid; conjugate-gradient optimisation

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT electronic-structure interpretation	C60 incorporation makes electronic states more densely packed	—	—	Text Qualitative	main p008 / journal p20906 · Density Functional Theory Simulation · Figures S36-S37