Computational Modelling — From n- To p-Type Material: Effect of Metal Ion on Charge Transport in Metal-Organic Materials

Measurement evidence

Computational Modelling

From n- To p-Type Material: Effect of Metal Ion on Charge Transport in Metal-Organic Materials · Yoon S., Talin A.A., Stavila V. et al. · ACS Applied Materials and Interfaces · 2021 · 52055-52062

1 measurement group · 5 results

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

DFT in VASP with LDA, LDA+U for Ni, PAW pseudopotentials; GGA-PW91 with spin-orbit checked.

Density functional theory

DFT model Pt3(HITP)2 · Model

400 eV cutoff, 8x8x1 k-grid, 75-atom monolayer cell; phonons with VASP-DFPT/Phonopy; Raman finite-difference polarizability.

Geometry: Periodic monolayer model with ca. 8 Angstrom Z vacuum.
Context: model_system
Measurement source: p009-p012 · Ab initio quantum mechanics calculations · Figure S13

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DFT lattice constant for Ni-HITP	21.32 A	21.32 Angstrom	—	Text Exact Reported	p010 · Ab initio quantum mechanics calculations
Calculated Ni-HITP Raman low-frequency band	500-700 cm-1; relative intensity 0.30	—	frequency range 500-700 cm-1	Table Range	p004 · Raman Spectroscopy · Table 2
DFT lattice constant for Pd3(HITP)2	21.75 A	21.75 Angstrom	—	Text Exact Reported	p010 · Ab initio quantum mechanics calculations
DFT lattice constant for Pt3(HITP)2	21.78 A	21.78 Angstrom	—	Text Exact Reported	p010 · Ab initio quantum mechanics calculations
Calculated Pt-HITP Raman low-frequency band	500-700 cm-1; relative intensity 0.40	—	frequency range 500-700 cm-1	Table Range	p004 · Raman Spectroscopy · Table 2