Computational Modelling — High performance Li-, Na-, and K-ion storage in electrically conducting coordination polymers

2 measurement groups · 10 results

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

DFT TM-PTtSA chain model set · Model

Periodic boundary conditions for infinite 1D TM-PTtSA chains; cell and atomic positions relaxed to gradients less than 0.01 eV/Ang.

Geometry: periodic 1D chain model in tetragonal cell
Context: model system
Measurement source: p026 / SI p.26 · DFT Calculation Section - Computational setup · Table S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Co-PTtSA DFT cell length and Co-N distance at Q=0Marked as a best value within this paper	15.63 A cell length / 1.93 A average Co-N distance	1.93 A Co-N	—	SI Table Exact Reported	p026 / SI p.26 · Table S2 · Table S2
Co-PTtSA DFT cell length and Co-N distance at Q=-4	16.56 A cell length / 2.01 A average Co-N distance	2.01 A Co-N	—	SI Table Exact Reported	p026 / SI p.26 · Table S2 · Table S2
Fe-PTtSA DFT cell length and Fe-N distance at Q=0	15.68 A cell length / 1.95 A average Fe-N distance	1.95 A Fe-N	—	SI Table Exact Reported	p026 / SI p.26 · Table S2 · Table S2
Mn-PTtSA DFT cell length and Mn-N distance at Q=0	16.13 A cell length / 2.05 A average Mn-N distance	2.05 A Mn-N	—	SI Table Exact Reported	p026 / SI p.26 · Table S2 · Table S2

DFT TM-PTtSA chain model set · Model

Total spin and atom-projected DOS for Co-, Fe-, and Mn-PTtSA chain models in Q = 0 and Q = -4 oxidation states.

Geometry: periodic 1D chain model
Context: model system
Measurement source: p027-p030 / SI pp.27-30 · DFT Results · Table S3; Figures S18-S23

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Co-PTtSA calculated Fermi-level gapMarked as a best value within this paper	no gap at Fermi level	—	—	Text Qualitative	p031 / SI p.31 text layer · DFT Conclusion · Figures S18 and S21
Mn-PTtSA calculated charged-state gap	close to 1 eV gap in charged state	—	close to	Text Approximate	p028 / SI p.28 · Density of states · Figures S20 and S23
Mn-PTtSA calculated neutral-state gap	0.2 eV gap in neutral state	—	around	Text Approximate	p028 / SI p.28 · Density of states · Figures S20 and S23
Co-PTtSA total/per-metal spin at Q=0	5.98 total / 2.99 per Co	2.99 spin per Co atom	—	SI Table Exact Reported	p027 / SI p.27 · Table S3 · Table S3
Fe-PTtSA total/per-metal spin at Q=0	8.0 total / 4.0 per Fe	4 spin per Fe atom	—	SI Table Exact Reported	p027 / SI p.27 · Table S3 · Table S3
Mn-PTtSA total/per-metal spin at Q=0Marked as a best value within this paper	9.99 total / 5.0 per Mn	5 spin per Mn atom	—	SI Table Exact Reported	p027 / SI p.27 · Table S3 · Table S3