Computational Modelling — Multilevel Chiral Semiconductor Metal-Peptide Framework Thin Film for Highly Circularly Polarized Visible Photodetection

2 measurement groups · 4 results

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

CP2K adsorption-energy calculation with PBE-D3

CAS-4 with R/S-naproxen binding computational model · Model

Geometry optimisation and frequency calculation using PBE-D3, DZVP-MOLOPT-SR-GTH basis, GTH pseudopotentials, 400 eV auxiliary plane-wave cutoff, SCF convergence below 1E-6.

Temperature: not_applicable
Atmosphere: not_applicable
Geometry: CAS-4 plus R- or S-naproxen binding model.
Context: Guest-binding computational model.
Measurement source: SI p.9 · Adsorption Energy Calculation · Figure S41

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated binding energy for R-naproxen in CAS-4Marked as a best value within this paper	-2.08 eV	—	—	Text Rounded Reported	main p.8, article p.26681 · Chiral Sensing of CAS-4 MOF Thin Film · Figure S41
Calculated binding energy for S-naproxen in CAS-4	-1.56 eV	—	—	Text Rounded Reported	main p.8, article p.26681 · Chiral Sensing of CAS-4 MOF Thin Film · Figure S41

DFT band structure and DOS using VASP, PBE and HSE06

Density functional theory

CAS-4 structural unit-cell computational model · Model

PAW method; plane-wave cutoff 520 eV; HSE06 with 20% HF and 80% GGA; convergence 1E-5 eV and force <0.02 eV/Angstrom.

Temperature: not_applicable
Atmosphere: not_applicable
Geometry: Periodic structural unit-cell model.
Context: Pristine CAS-4 computational model.
Measurement source: SI pp.8-9 · Band structure calculations · Figure 3c,d; Figures S18-S19

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated HSE06 direct band gap	1.42 eV	—	—	Text Rounded Reported	main p.4, article p.26677 · Synthesis and Sample Characterization · Figure 3c
Calculated PBE band gap	0.67 eV	—	—	Figure Axis Rounded Reported	SI p.23 · Results and Discussions · Figure S18