Spectroscopy — Tunable Charge Transport and Spin Dynamics in Two-Dimensional Conjugated Metal-Organic Frameworks

6 measurement groups · 34 results

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

Ni3(HATI_H)2 black powder · Powder

Powder heated at 150 C under vacuum for 2 h, sealed in quartz ESR tube under He; X-band CW ESR from 10-300 K.

Temperature: 10-300
Atmosphere: He-sealed ESR tube
Geometry: powder in quartz ESR tube
Context: pristine framework
Measurement source: p006 · Spin Dynamic Behavior · Figure 4; Table 1; Figure S13

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
ESR g value	g = 2.0052	—	—	Figure Axis Exact Reported	p024 · Supplementary Figures · Figure S13a
room-temperature spin density	1.9 x 10^20 mol-1 / 0.19 x 10^21 mol-1	—	—	Table Exact Reported	p006 · Spin Dynamic Behavior · Table 1
spin-lattice relaxation time T1	too weak to be recorded even at 5 K	—	—	Text Qualitative	p006 · Spin Dynamic Behavior · Figure 4

Ni3(HATI_iPr)2 black powder · Powder

Powder heated at 150 C under vacuum for 2 h, sealed in quartz ESR tube under He; X-band CW ESR and 9.70 GHz pulsed EPR.

Temperature: 5-300
Atmosphere: He-sealed ESR tube
Geometry: powder in quartz ESR tube
Context: pristine framework
Measurement source: p006-p007 · Spin Dynamic Behavior · Figure 4c-e; Table 1; Figure S16

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Pauli susceptibilityMarked as a best value within this paper	1.69(5) x 10^-5 emu mol-1	—	(5)	Table Exact Reported	p006 · Spin Dynamic Behavior · Table 1
Curie constant C	0.80(8) x 10^-3 emu K mol-1	—	(8)	Table Exact Reported	p006 · Spin Dynamic Behavior · Table 1
ESR g value	g = 2.0045	—	—	Figure Axis Exact Reported	p024 · Supplementary Figures · Figure S13d
localized spin density nspin	1.28(12) x 10^21 cm-3	—	(12)	Table Exact Reported	p006 · Spin Dynamic Behavior · Table 1
density of states at EF from Pauli susceptibilityMarked as a best value within this paper	31.5(10) x 10^22 eV-1 cm-3	—	(10)	Table Exact Reported	p006 · Spin Dynamic Behavior · Table 1
room-temperature spin densityMarked as a best value within this paper	5.96 x 10^21 mol-1	—	—	Table Exact Reported	p006 · Spin Dynamic Behavior · Table 1
maximum observed T1Marked as a best value within this paper	up to ~60 us	—	—	Text Approximate	p001 · Abstract · Figure 4e
spin-spin relaxation time T2	~100 ns	—	visual/text approximate	Text Approximate	p007 · Spin Dynamic Behavior · Figure 4e

Ni3(HATI_nPr)2 black powder · Powder

Powder heated at 150 C under vacuum for 2 h, sealed in quartz ESR tube under He; X-band CW ESR and 9.70 GHz pulsed EPR.

Temperature: 5-300
Atmosphere: He-sealed ESR tube
Geometry: powder in quartz ESR tube
Context: pristine framework
Measurement source: p006-p007 · Spin Dynamic Behavior · Figure 4e; Table 1; Figure S16

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Pauli susceptibility	0.49(2) x 10^-5 emu mol-1	—	(2)	Table Exact Reported	p006 · Spin Dynamic Behavior · Table 1
Curie constant C	1.35(3) x 10^-3 emu K mol-1	—	(3)	Table Exact Reported	p006 · Spin Dynamic Behavior · Table 1
ESR g value	g = 2.0027	—	—	Figure Axis Exact Reported	p024 · Supplementary Figures · Figure S13c
localized spin density nspin	2.17(6) x 10^21 cm-3	—	(6)	Table Exact Reported	p006 · Spin Dynamic Behavior · Table 1
density of states at EF from Pauli susceptibility	9.1(4) x 10^22 eV-1 cm-3	—	(4)	Table Exact Reported	p006 · Spin Dynamic Behavior · Table 1
room-temperature spin density	2.50 x 10^21 mol-1	—	—	Table Exact Reported	p006 · Spin Dynamic Behavior · Table 1
maximum observed T1	~20 us	—	visual estimate from Figure 4e	Figure Axis Approximate	p005 · Spin Dynamic Behavior · Figure 4e
spin-spin relaxation time T2	~100 ns	—	visual/text approximate	Text Approximate	p007 · Spin Dynamic Behavior · Figure 4e

Ni3(HATI_vPr)2 black powder · Powder

Powder heated at 150 C under vacuum for 2 h, sealed in quartz ESR tube under He; X-band CW ESR and 9.70 GHz pulsed EPR.

Temperature: 5-300
Atmosphere: He-sealed ESR tube
Geometry: powder in quartz ESR tube
Context: pristine framework
Measurement source: p006-p007 · Spin Dynamic Behavior · Figure 4e; Table 1; Figure S16

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Pauli susceptibility	0.40(2) x 10^-5 emu mol-1	—	(2)	Table Exact Reported	p006 · Spin Dynamic Behavior · Table 1
Curie constant CMarked as a best value within this paper	1.37(5) x 10^-3 emu K mol-1	—	(5)	Table Exact Reported	p006 · Spin Dynamic Behavior · Table 1
ESR g value	g = 2.0020	—	—	Figure Axis Exact Reported	p024 · Supplementary Figures · Figure S13b
localized spin density nspinMarked as a best value within this paper	2.20(9) x 10^21 cm-3	—	(9)	Table Exact Reported	p006 · Spin Dynamic Behavior · Table 1
density of states at EF from Pauli susceptibility	7.4(4) x 10^22 eV-1 cm-3	—	(4)	Table Exact Reported	p006 · Spin Dynamic Behavior · Table 1
room-temperature spin density	1.89 x 10^21 mol-1	—	—	Table Exact Reported	p006 · Spin Dynamic Behavior · Table 1
maximum observed T1	~25 us	—	visual estimate from Figure 4e	Figure Axis Approximate	p005 · Spin Dynamic Behavior · Figure 4e
spin-spin relaxation time T2	~100 ns	—	visual/text approximate	Text Approximate	p007 · Spin Dynamic Behavior · Figure 4e

Ni3(HATI_H)2 black powder · Powder

Room-temperature UV/vis/NIR absorption; optical gaps estimated from Tauc plots.

Temperature: room temperature
Context: pristine framework series; results include all four samples
Measurement source: p004 · Optoelectronic and Charge Transport Properties · Figure 3a; Figure S9

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
optical gap from Tauc plot	0.26 eV	—	—	Text Exact Reported	p004 · Optoelectronic and Charge Transport Properties · Figure S9
optical gap from Tauc plotMarked as a best value within this paper	0.68 eV	—	—	Text Exact Reported	p004 · Optoelectronic and Charge Transport Properties · Figure S9
optical gap from Tauc plot	0.49 eV	—	—	Text Exact Reported	p004 · Optoelectronic and Charge Transport Properties · Figure S9
optical gap from Tauc plot	0.46 eV	—	—	Text Exact Reported	p004 · Optoelectronic and Charge Transport Properties · Figure S9

Ni3(HATI_H)2 black powder · Powder

High-resolution XPS for Ni 2p and N 1s; FT-IR with ATR accessory.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
FT-IR coordination evidence	N-H stretch vibration band disappears after coordination polymerisation	—	—	Text Qualitative	p002 · Synthesis and Characterization · Figure S3
Ni oxidation state by XPS	Ni(II) present in all 2D c-MOFs	—	—	Text Qualitative	p002 · Synthesis and Characterization · Figures S1-S2
absence of extraneous cations	Na+ peaks were not observed; neutral state suggested	—	—	Text Qualitative	p002 · Synthesis and Characterization · Figure S2