Computational Modelling — Dimensional Control of Highly Anisotropic and Transparent Conductive Coordination Polymers for Solution-Processable Large-Scale 2D Sheets

2 measurement groups · 6 results

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

DFT/MD model CuCl-TU nanosheet and polymer structure · Model

Plane-wave cutoff 400 eV; 2x2x2 k-point mesh; one electron removed from Cu atoms; U = 9 eV for hole polarons.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Polaron hopping potential barrier	0.32 eV	—	—	Text Exact Reported	6 · Results and Discussion · Figure 3d
Hubbard U used for hole-polaron calculations	9 eV	—	—	Text Exact Reported	5 · Results and Discussion
Polaron band orbital character	Predominantly copper d orbitals with small chlorine p contribution	—	—	Text Qualitative	6 · Results and Discussion · Figure 3c

DFT/MD model CuCl-TU nanosheet and polymer structure · Model

NVT ensemble at 298 K and 1 atm; 20 A vacuum between replicas; velocity Verlet timestep 1.0 fs; 10 ns equilibration plus 10 ps trajectory.

Temperature: 298
Atmosphere: simulation
Geometry: 8 x 8 and 12 x 8 unit-cell nanosheets
Context: model system
Measurement source: 8 · Experimental Section · Classical Molecular Dynamics Simulations

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
CuCl-TU model nanosheet rolling-up	transformed into nanotubes in a few nanoseconds	—	—	Text Qualitative	3 · Results and Discussion · Figure 2i
MD temperature	298 K	—	—	Text Exact Reported	8 · Experimental Section · Classical Molecular Dynamics Simulations
CuCl-(tert-butyl)TU model rolling-up suppression	nanosheet is not spontaneously rolled up to form a 1D nanowire	—	—	Caption Qualitative	21 · Figure caption · Figure S17