Computational Modelling — From insulator to semiconductor: effect of host-guest interactions on charge transport in M-MOF-74 metal-organic frameworks

2 measurement groups · 12 results

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

DFT model of TCNQ@Cu-MOF-74 · Model

Geometry optimisation with single k-point, 400 eV cutoff, forces <0.01 eV/atom; single-point DOS/Bader with 2x2x2 k-point grid.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
TCNQ@Cu-MOF-74 average M-N distance	Average M---N distance 2.7 Angstrom.	—	—	SI Table Exact Reported	S-11 · Computational Details · Table S2
TCNQ Bader charge in TCNQ@Cu-MOF-74	TCNQ Bader charge -0.06.	—	—	SI Table Exact Reported	S-11 · Computational Details · Table S2
TCNQ@Cu-MOF-74 binding energy	Binding energy -0.41 eV.	—	—	SI Table Exact Reported	S-11 · Computational Details · Table S2
TCNQ@Cu-MOF-74 maximum M-N distance	Maximum M---N distance 2.758 Angstrom.	—	—	SI Table Exact Reported	S-11 · Computational Details · Table S2
TCNQ@Cu-MOF-74 minimum M-N distance	Minimum M---N distance 2.67 Angstrom.	—	—	SI Table Exact Reported	S-11 · Computational Details · Table S2
TCNQ LUMO overlap with Cu-MOF-74 valence band	For TCNQ@Cu-MOF-74, the TCNQ LUMO slightly overlaps with the MOF valence band.	—	—	Text Qualitative	2701 · Results and discussion · Fig. 4b

DFT model of TCNQ@Mn-MOF-74 · Model

Geometry optimisation with single k-point, 400 eV cutoff, forces <0.01 eV/atom; single-point DOS/Bader with 2x2x2 k-point grid.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
TCNQ@Mn-MOF-74 average M-N distance	Average M---N distance 2.234 Angstrom.	—	—	SI Table Exact Reported	S-11 · Computational Details · Table S2
TCNQ Bader charge in TCNQ@Mn-MOF-74	TCNQ Bader charge -0.76.	—	—	SI Table Exact Reported	S-11 · Computational Details · Table S2
TCNQ@Mn-MOF-74 binding energy	Binding energy -1.82 eV.	—	—	SI Table Exact Reported	S-11 · Computational Details · Table S2
TCNQ@Mn-MOF-74 maximum M-N distance	Maximum M---N distance 2.321 Angstrom.	—	—	SI Table Exact Reported	S-11 · Computational Details · Table S2
TCNQ@Mn-MOF-74 minimum M-N distance	Minimum M---N distance 2.169 Angstrom.	—	—	SI Table Exact Reported	S-11 · Computational Details · Table S2
DFT-predicted TCNQ binding and network	DFT indicates TCNQ covalently binds to open metal sites and may form a continuous network through the unit cell.	—	—	Text Qualitative	2701 · Results and discussion · Fig. 4a