Computational Modelling — Boosting the Optoelectronic Performance by Regulating Exciton Behaviors in a Porous Semiconductive Metal-Organic Framework

Measurement evidence

Computational Modelling

Boosting the Optoelectronic Performance by Regulating Exciton Behaviors in a Porous Semiconductive Metal-Organic Framework · Liang C., Cheng L., Zhang S. et al. · Journal of the American Chemical Society · 2022 · 2189-2196

1 measurement group · 8 results

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

MD using GROMACS 4.6.6/UFF/EQeq followed by DFT in CASTEP PBE-GGA

Density functional theory Molecular dynamics

RhB+@TbTATAB computational model · Model

50 ns NPT MD at 300 K and 0.1 MPa; DFT with 1x1x1 k-point mesh, 340.0 eV cutoff; Bader charge analysis.

Temperature: 300
Atmosphere: NPT ensemble, 0.1 MPa
Geometry: periodic model 28.65 x 22.83 x 15.16 A3, 8 Tb atoms, 8 ligands, one RhB+
Context: Guest-loaded computational model.
Measurement source: p005 / SI S3 · Calculation methods · Figure 2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
RhB+ binding energy in framework	-0.86 eV	—	—	Text Exact Reported	p004 / article p2192 · Energy Transfer and Charge Transfer · Figure 2
Calculated CBM of RhB+	-5.39 eV	—	—	Text Exact Reported	p004 / article p2192 · Energy Transfer and Charge Transfer · Figure 2d and Figure S16
Calculated host-framework bandgap before RhB+ adsorption	2.65 eV	—	—	Caption Exact Reported	p013 / SI S11 · Supplementary figures · Figure S16
Calculated HOMO-LUMO gap of RhB+	1.56 eV	—	previous theoretical value 1.557 eV	Caption Exact Reported	p012 / SI S10 · Supplementary figures · Figure S16
Calculated host-framework bandgap after RhB+ adsorption	2.11 eV	—	—	Caption Exact Reported	p013 / SI S11 · Supplementary figures · Figure S16
Bader charge transfer from host framework to RhB+	0.51 e	—	—	Text Exact Reported	p004 / article p2192 · Energy Transfer and Charge Transfer · Figure 2d
Nearest benzene-ring distance between RhB+ and MOF	approximately 3.5 A	—	—	Text Approximate	p004 / article p2192 · Energy Transfer and Charge Transfer · Figure 2
Calculated VBM of TbTATAB	-5.17 eV	—	—	Text Exact Reported	p004 / article p2192 · Energy Transfer and Charge Transfer · Figure 2d and Figure S16