Computational Modelling — Interplay of structural dynamics and electronic effects in an engineered assembly of pentacene in a metal-organic framework

5 measurement groups · 26 results

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

Optimized Zn-Pn SURMOF-2 model · Model

4x4x12 k-point grid; effective mass fitted by effmass at 300 K; Drude model

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Drude HOMO electronic coupling	0.029 eV	29 meV	—	SI Table Exact Reported	22 · Zn-Pn conduction · Table S2
Drude electron mobility average	19.97-23.72 <21.85> cm2/(V s)	21.85 cm2 V-1 s-1	range 19.97-23.72	SI Table Range	22 · Zn-Pn conduction · Table S2
Drude hole mobility average	3.93-4.65 <4.28> cm2/(V s)	4.28 cm2 V-1 s-1	range 3.93-4.65	SI Table Range	22 · Zn-Pn conduction · Table S2
HOMO bandwidth	0.116 eV	—	—	SI Table Exact Reported	21 · Zn-Pn conduction · Table S2
LUMO bandwidth	0.389 eV	—	—	SI Table Exact Reported	21 · Zn-Pn conduction · Table S2

Pentacene crystal model · Model

Same direct-propagation workflow used for pentacene crystal comparison

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
coherence parameter for pentacene crystal	0.85	—	—	SI Table Exact Reported	25 · Zn-Pn conduction · Table S4
average electronic coupling J for pentacene crystal	36 meV	0.036 eV	standard deviation 15 meV	SI Table Exact Reported	25 · Zn-Pn conduction · Table S4
direct-propagation JFSSH hole mobility for pentacene crystal	4.15 cm2/V s	4.15 cm2 V-1 s-1	—	SI Table Exact Reported	25 · Zn-Pn conduction · Table S4

Optimized Zn-Pn SURMOF-2 model · Model

Time-dependent Schrodinger equation coupled to classical nuclei; DFTB QM region, GAFF environment, local GROMACS 4.6; 150-300 K for 50 ps each

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
coherence parameter for Zn-Pn	0.55	—	—	SI Table Exact Reported	25 · Zn-Pn conduction · Table S4
standard deviation of electronic coupling for Zn-Pn	27 meV	0.027 eV	—	SI Table Exact Reported	25 · Zn-Pn conduction · Table S4
average electronic coupling J for Zn-Pn	30 meV	0.03 eV	standard deviation 27 meV	SI Table Exact Reported	25 · Zn-Pn conduction · Table S4
direct-propagation Ehrenfest hole mobility for Zn-Pn	2.91 cm2/V s	2.91 cm2 V-1 s-1	—	SI Table Exact Reported	25 · Zn-Pn conduction · Table S4
direct-propagation hole mobility at 150 K	~1.1 cm2/V s from Fig. S16	1.1 cm2 V-1 s-1	—	Visual Estimate Approximate	28 · Zn-Pn conduction · Fig. S16
direct-propagation hole mobility at 300 K	~2.0 cm2/V s from Fig. S16	2 cm2 V-1 s-1	—	Visual Estimate Approximate	28 · Zn-Pn conduction · Fig. S16
direct-propagation hole mobility at 350 K	~1.9 cm2/V s from Fig. S16	1.9 cm2 V-1 s-1	—	Visual Estimate Approximate	28 · Zn-Pn conduction · Fig. S16
direct-propagation JFSSH hole mobility for Zn-Pn	1.97 cm2/V s	1.97 cm2 V-1 s-1	—	SI Table Exact Reported	25 · Zn-Pn conduction · Table S4
inverse participation ratio for Zn-Pn	2.17	—	—	Text Exact Reported	25 · Zn-Pn conduction

Optimized Zn-Pn SURMOF-2 model · Model

B3LYP/def2-TZVP, TURBOMOLE v7.1, D3 dispersion; Pn-pair couplings within 25 Angstrom; mobility from Marcus rate equation

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Marcus in-plane HOMO coupling	0.034 eV	34 meV	—	SI Table Exact Reported	23 · Zn-Pn conduction · Table S3
Marcus in-plane electron mobility	5.162 cm2/(V s)	5.162 cm2 V-1 s-1	—	SI Table Exact Reported	23 · Zn-Pn conduction · Table S3
Marcus in-plane hole mobility	2.127 cm2/(V s)	2.127 cm2 V-1 s-1	—	SI Table Exact Reported	23 · Zn-Pn conduction · Table S3
Marcus out-plane hole mobility	5.537 x 10^-4 cm2/(V s)	0.0005537 cm2 V-1 s-1	—	SI Table Exact Reported	23 · Zn-Pn conduction · Table S3

Optimized Zn-Pn SURMOF-2 model · Model

AuToGraFS initial structure; UFF/UFF4MOF preoptimisation; PBE-D3 in VASP 5.4.1; 550 eV cutoff; 2x2x6 k-points for geometry

Geometry: periodic model
Context: Zn-Pn model system
Measurement source: 12-13 · Optimization of the Zn-Pn SURMOF-2 structure · Fig. S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
calculated absorption red-shift for stacked Pn molecules	8.7 nm (35 meV)	0.035 eV	—	Text Exact Reported	15 · Spectroscopic properties · Fig. S5
simulated cell length a	19.8192 Angstrom	1.98192 nm	—	Text Exact Reported	29 · Simulated structure of Zn-Pn · CIF text
simulated cell length b	19.8194 Angstrom	1.98194 nm	—	Text Exact Reported	29 · Simulated structure of Zn-Pn · CIF text
simulated cell length c	5.7965 Angstrom	0.57965 nm	—	Text Exact Reported	29 · Simulated structure of Zn-Pn · CIF text
computed centre-of-mass stacking distance	5.8 Angstrom	0.58 nm	—	Caption Rounded Reported	13 · Optimization of the Zn-Pn SURMOF-2 structure · Fig. S2