cMOF Evidence Base
Computational Modelling — Electrically regulating nonlinear optical limiting of metal-organic framework film

Measurement evidence

Computational Modelling

Electrically regulating nonlinear optical limiting of metal-organic framework film · Ma Z.-Z., Li Q.-H., Wang Z. et al. · Nature Communications · 2022 · 6347

2 measurement groups · 13 results

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

DFT/TDDFT; Gaussian 16; CAM-B3LYP; 6-31+G(d,p) for C,H,O; Lanl2DZ for Cu; Grimme D3; Multiwfn 3.8(dev) and VMD

Density functional theory

Cu-HHTP [001] orientation DFT model · Model

Second hyperpolarizabilities calculated by coupled perturbed Kohn-Sham method; TDDFT excitation characteristics analysed.

Geometry
model
Context
Computational Cu-HHTP orientation models.
Measurement source
4, 8 · The third-order NLO test; DFT calculations · Fig. 4e-g; Supplementary Figs. 10-13
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Cu-HHTP [001] local excitation fraction54.02%0.5402 fraction—SI Table
Exact Reported		20 · Supplementary Table 2 · Supplementary Table 2
Cu-HHTP [100] local excitation fraction95.13%0.9513 fraction—SI Table
Exact Reported		20 · Supplementary Table 2 · Supplementary Table 2
Cu-HHTP [001] LLCT fraction36.78%0.3678 fraction—SI Table
Exact Reported		20 · Supplementary Table 2 · Supplementary Table 2
Cu-HHTP [001] MLCT fraction9.10%0.091 fraction—SI Table
Exact Reported		20 · Supplementary Table 2 · Supplementary Table 2
Cu-HHTP [001] calculated third-order polarizability gammaMarked as a best value within this paper2.36 x 10^-30 esu——Text
Rounded Reported		4 · The third-order NLO test · Fig. 4e
Cu-HHTP [100] calculated third-order polarizability gamma2.60 x 10^-31 esu——Text
Rounded Reported		4 · The third-order NLO test · Fig. 4e
Cu-HHTP [001] interlayer electron transfer fractionMarked as a best value within this paper13.79%0.1379 fraction—SI Table
Exact Reported		20 · Supplementary Table 2 · Supplementary Table 2
Cu-HHTP [100] interlayer electron transfer fraction0%0 fraction—SI Table
Exact Reported		20 · Supplementary Table 2 · Supplementary Table 2
Cu-HHTP [001] TDDFT absorption peak672 nm (S0-S98)——Text
Rounded Reported		4 · The third-order NLO test · Supplementary Fig. 11a
Cu-HHTP [100] TDDFT absorption peak632 nm (S0-S84)——Text
Rounded Reported		4 · The third-order NLO test · Supplementary Fig. 11b

DFT second hyperpolarizability calculation on Cu3L2 applied-voltage model

Density functional theory

Cu3L2 applied-voltage model · Model

Comparison of static model, c-axis voltage and ab-plane voltage effects on gamma.

Geometry
Cu3L2 model
Context
Computational model of Cu-HHTP electric-field response.
Measurement source
6 · The third-order NLO test · Fig. 5f; Supplementary Figs. 10c, 14
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Cu3L2 gamma under ab-plane applied voltage1.64 x 10^-32 esu——Text
Rounded Reported		6 · The third-order NLO test · Fig. 5f
Cu3L2 gamma under c-axis applied voltageMarked as a best value within this paper2.01 x 10^-31 esu——Text
Rounded Reported		6 · The third-order NLO test · Fig. 5f
Cu3L2 static gamma without voltage7.33 x 10^-33 esu——Text
Rounded Reported		6 · The third-order NLO test · Fig. 5f