Computational Modelling — Tunable Electrical Conductivity of Flexible Metal-Organic Frameworks

7 measurement groups · 17 results

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

DDEC6 DFT-calculated M-N bond-order analysis

Density functional theory

Zn(NDIDP) computational model · Model

Average bond order between the metal ion and pyrazolate N atom in lp and np phases.

Atmosphere: in silico
Context: model_system
Measurement source: S21 · M-N bond lengths and bond-orders of M(NDIDP) · Table S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Co(NDIDP) M-N bond-order difference lp minus np	difference = 0.044	—	—	SI Table Exact Reported	S21 · M-N bond lengths and bond-orders of M(NDIDP) · Table S2
Fe(NDIDP) M-N bond-order difference lp minus np	difference = 0.102	—	—	SI Table Exact Reported	S21 · M-N bond lengths and bond-orders of M(NDIDP) · Table S2
Zn(NDIDP) M-N bond-order difference lp minus np	difference = 0.036	—	—	SI Table Exact Reported	S21 · M-N bond lengths and bond-orders of M(NDIDP) · Table S2

DFT geometry optimisation and electronic structure; VASP, PAW, PBE-D3(BJ), HSE06 band structures

Density functional theory

Zn(NDIDP) computational model · Model

Gamma-centred k-point grids under 0.3 A-1, 600 eV cutoff, SCF 1e-6 eV, Gaussian smearing sigma 0.01 A; spin polarisation for Co and Fe.

Atmosphere: in silico
Context: model_system
Measurement source: 255 · Methods - DFT Calculations

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source

Force-field MD using QuickFF-derived force fields and Yaff

Molecular dynamics

Zn(NDIDP) computational model · Model

1 x 1 x 2 supercells in (N,V,sigma_a=0,T) ensemble; Nose-Hoover thermostat; Martyna-Tobias-Tuckerman-Klein barostat; 0.5 fs timestep; 0.5 ns equilibration plus 0.5 ns production.

Temperature: 300
Atmosphere: in silico
Context: model_system
Measurement source: 256 · Methods - MD Simulations

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
M(NDIDP) low-volume P(V) anomaly pressure	ca. 1.5 GPa	1500 MPa	ca.	Text Approximate	259 · Flexibility of M(NDIDP): Pressure vs Volume Equation of State · Figure S4

MD-derived pressure-versus-volume equation of state

Molecular dynamics

Co(NDIDP) computational model · Model

T = 300 K; external pressure/mechanical stress as stimulus.

Temperature: 300
Atmosphere: in silico
Context: model_system
Measurement source: 258 · Flexibility of M(NDIDP): Pressure vs Volume Equation of State · Figure 4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Co(NDIDP) lp-to-np transition pressure	13 MPa	—	—	Text Rounded Reported	258 · Flexibility of M(NDIDP): Pressure vs Volume Equation of State · Figure 4
Co(NDIDP) np-to-lp transition pressure	-224 MPa	—	—	Text Rounded Reported	258 · Flexibility of M(NDIDP): Pressure vs Volume Equation of State · Figure 4

MD-derived pressure-versus-volume equation of state

Molecular dynamics

Fe(NDIDP) computational model · Model

T = 300 K; external pressure/mechanical stress as stimulus.

Temperature: 300
Atmosphere: in silico
Context: model_system
Measurement source: 258 · Flexibility of M(NDIDP): Pressure vs Volume Equation of State · Figure 4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Fe(NDIDP) lp-to-np transition pressure	-42 MPa	—	—	Text Rounded Reported	258 · Flexibility of M(NDIDP): Pressure vs Volume Equation of State · Figure 4
Fe(NDIDP) np-to-lp transition pressure	-217 MPa	—	—	Text Rounded Reported	258 · Flexibility of M(NDIDP): Pressure vs Volume Equation of State · Figure 4

MD-derived pressure-versus-volume equation of state

Molecular dynamics

Zn(NDIDP) computational model · Model

T = 300 K; external pressure/mechanical stress as stimulus.

Temperature: 300
Atmosphere: in silico
Context: model_system
Measurement source: 258 · Flexibility of M(NDIDP): Pressure vs Volume Equation of State · Figure 4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Zn(NDIDP) lp/np energy barrier reference	0.12 eV	—	—	Text Exact Reported	S26 · Flexibility and Conductivity of Zn(NDIDP)-CH3 · Figure S20
Zn(NDIDP) lp-to-np transition pressure	3 MPa	—	—	Text Rounded Reported	258 · Flexibility of M(NDIDP): Pressure vs Volume Equation of State · Figure 4
Zn(NDIDP) np-to-lp transition pressure	-234 MPa	—	—	Text Rounded Reported	258 · Flexibility of M(NDIDP): Pressure vs Volume Equation of State · Figure 4

MD-derived P(V) equation of state for Zn(NDIDP)-CH3

Molecular dynamics

Zn(NDIDP)-CH3 computational model · Model

DFT-derived force field parameters; two mechanically stable branches; some abnormal stacked configurations.

Atmosphere: in silico
Context: model_system
Measurement source: S27 · Flexibility and Conductivity of Zn(NDIDP)-CH3 · Figure S21

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Zn(NDIDP)-CH3 lp/np energy barrier	1.20 eV	—	—	Text Exact Reported	S26 · Flexibility and Conductivity of Zn(NDIDP)-CH3 · Figure S20
Zn(NDIDP)-CH3 lp energy difference from np	0.04 eV	—	—	Text Exact Reported	S26 · Flexibility and Conductivity of Zn(NDIDP)-CH3 · Figure S20
Zn(NDIDP)-CH3 critical pressure for lp-to-np transition	322 MPa	—	—	Text Exact Reported	S27 · Flexibility and Conductivity of Zn(NDIDP)-CH3 · Figure S21
Zn(NDIDP)-CH3 lp energy-minimum volume	V = 4232.1 A3	—	—	Text Exact Reported	S26 · Flexibility and Conductivity of Zn(NDIDP)-CH3 · Figure S20
Zn(NDIDP)-CH3 np energy-minimum volume	V = 2082.6 A3	—	—	Text Exact Reported	S26 · Flexibility and Conductivity of Zn(NDIDP)-CH3 · Figure S20
Zn(NDIDP)-CH3 critical pressure ratio versus Zn(NDIDP)	107 times larger	—	—	Text Exact Reported	S27 · Flexibility and Conductivity of Zn(NDIDP)-CH3 · Figure S21