Computational Modelling — Charge Transfer-Induced Molecular Hole Doping into Thin Film of Metal-Organic Frameworks

Measurement evidence

Computational Modelling

Charge Transfer-Induced Molecular Hole Doping into Thin Film of Metal-Organic Frameworks · Lee D.Y., Kim E.-K., Shrestha N.K. et al. · ACS Applied Materials and Interfaces · 2015 · 18501-18507

1 measurement group · 9 results

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

SIESTA DFT, LDA+U with U = 4 eV; LDA; 360 Ry mesh; 6x6x6 k-point mesh

Density functional theory

Iodine-doped Co3(NDC)3 LbL film on glass · Thin Film

Adsorption of single iodine molecule at possible sites of realistic Co3(NDC)3 MOF and NDC model; Mulliken populations, DOS, and binding energies calculated for lowest-energy configuration.

Atmosphere: computational vacuum/model conditions
Geometry: Computational model of iodine adsorption on Co3(NDC)3; iodine molecule also calculated in 10x10x10 angstrom box
Context: Iodine-doped target model compared with pristine framework and NDC model
Measurement source: S4 · SI-1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Calculated I2 adsorption binding energy	about 0.25 eV/I2	—	about	Text Approximate	18504 · Results and Discussion · Figure 5
Calculated ideal hole concentration	1.9 x 10^17 holes/cm3	—	—	Calculated From Reported Rounded Reported	18504 · Results and Discussion
Iodine-naphthalene ring distance on Co3(NDC)3	3.22 A	—	—	Text Exact Reported	18504 · Results and Discussion · Figure S6
Iodine-naphthalene ring distance on NDC model	3.28 A	—	—	Text Exact Reported	18504 · Results and Discussion · Figure S6
Calculated LUMO level shift after iodine doping	shifts down to about 0.2 eV	—	about	Text Approximate	18504 · Results and Discussion · Figure 5A
DFT energy mesh cut-off	360 Ry	—	—	Text Exact Reported	S4 · SI-1
Transferred electrons per iodine molecule	about 0.02 electrons per I2	—	about	Text Approximate	18504 · Results and Discussion
DFT LDA+U Coulomb parameter	U = 4 eV	—	—	Text Exact Reported	S4 · SI-1
Co3(NDC)3 unit-cell volume used for hole-density estimate	5000 A3	—	—	Text Exact Reported	18504 · Results and Discussion