Computational Modelling — Isoreticular Modulation of Electrical Conduction and Magnetic Properties in Semiconducting Lanthanide-based Based Metal−Organic Frameworks

4 measurement groups · 15 results

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

Eu-HHTP DFT model · Model

functional: PBEsol; spin_orbit_coupling: True; k_mesh: 1x1x4 Gamma-centred; cutoff: 500 eV

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
computed stacking distance	2.98 A	—	—	SI Table Exact Reported	36 · DFT Calculations
computed direct electronic band gap	1.1 eV	—	—	Text Exact Reported	7 · Electronic Structures and Electrical Conductivity
Ln3+ ionic radius used in trend analysis	1.01 A	—	—	SI Table Exact Reported	36 · DFT Calculations

Gd-HHTP DFT model · Model

functional: PBEsol; spin_orbit_coupling: True; k_mesh: 1x1x4 Gamma-centred; cutoff: 500 eV

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
computed stacking distance	3.01 A	—	—	SI Table Exact Reported	36 · DFT Calculations
computed direct electronic band gap	0.99 eV	—	—	Text Exact Reported	7 · Electronic Structures and Electrical Conductivity
Ln3+ ionic radius used in trend analysis	1.0 A	—	—	SI Table Exact Reported	36 · DFT Calculations

Sm-HHTP DFT model · Model

functional: PBEsol; spin_orbit_coupling: True; k_mesh: 1x1x4 Gamma-centred; cutoff: 500 eV

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
VBM dispersion for Sm/Eu/Gd comparison	about 700-800 meV	—	range 700-800 meV	Text Range	7 · Electronic Structures and Electrical Conductivity
computed stacking distance	3.03 A	—	—	SI Table Exact Reported	36 · DFT Calculations
computed direct electronic band gap	0.96 eV	—	—	Text Exact Reported	7 · Electronic Structures and Electrical Conductivity
Ln3+ ionic radius used in trend analysis	1.02 A	—	—	SI Table Exact Reported	36 · DFT Calculations

Tb-HHTP DFT model · Model

functional: PBEsol; spin_orbit_coupling: True; k_mesh: 1x1x4 Gamma-centred; cutoff: 500 eV

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
computed valence charge delocalisation order	Sm-HHTP, Eu-HHTP > Gd-HHTP > Tb-HHTP	—	—	Qualitative Exact Reported	38 · DFT Calculations
computed stacking distance	3.1 A	—	—	SI Table Exact Reported	36 · DFT Calculations
computed direct electronic band gap	0.97 eV	—	—	Text Exact Reported	7 · Electronic Structures and Electrical Conductivity
Ln3+ ionic radius used in trend analysis	0.98 A	—	—	SI Table Exact Reported	36 · DFT Calculations
Tb-HHTP valence-band maximum dispersion	47 meV	—	—	Text Exact Reported	7 · Electronic Structures and Electrical Conductivity