Computational Modelling — Manipulating Photoconduction in Cu-Pyrene 1-D Coordination Nanosheets by Modulating Interlayer π-π Stacking

Measurement evidence

Computational Modelling

Manipulating Photoconduction in Cu-Pyrene 1-D Coordination Nanosheets by Modulating Interlayer π-π Stacking · Nyakuchena J., Ostresh S., Streater D. et al. · Journal of Physical Chemistry C · 2024 · 315-320

2 measurement groups · 2 results

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

DFT geometry optimisation with ASE/GPAW, PBE, D3 dispersion and BJ damping

Cu-PTT nanosheet powder · Nanosheet

Plane-wave cutoff 400 eV, real-space grid 0.14 A, periodic boundary conditions, BFGS optimisation until forces below 0.05 eV.

Geometry
periodic model
Context
model of pristine coordination nanosheet
Measurement source
S2-S3 · Standard Characterization · Figure S6
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Calculated interlayer distanceMarked as a best value within this paper4.68 ACaption
Exact Reported
S8 · Supporting Information · Figure S6

DFT geometry optimisation with ASE/GPAW, PBE, D3 dispersion and BJ damping

Cu-tBuPTT nanosheet powder · Nanosheet

Plane-wave cutoff 400 eV, real-space grid 0.14 A, periodic boundary conditions, BFGS optimisation until forces below 0.05 eV.

Geometry
periodic model
Context
model of pristine coordination nanosheet
Measurement source
S2-S3 · Standard Characterization · Figure S6
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Calculated interlayer distanceMarked as a best value within this paper4.92 ACaption
Exact Reported
S8 · Supporting Information · Figure S6