Computational Modelling — Hybrid metal-organic chalcogenide nanowires with electrically conductive inorganic core through diamondoid-directed assembly

3 measurement groups · 21 results

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

DFT model structures of 1ADCu oligomers, nanowires and sheet · Model

Experimental lattice constants and atom positions; 4 x 8 x 4 k-grid for PBE and 1 x 4 x 1 k-grid for HSE.

Atmosphere: In silico.
Context: 1ADCu and 4DICu model systems.
Measurement source: main p.4-5 and Methods · Electronic properties; DFT computations · Fig. 5a-c; Table S3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
1ADCu first conduction-band width near EF	0.18 eV	—	—	SI Table Exact Reported	SI p.5 · Table S3 · Table S3
1ADCu electron effective mass	about 1.1 m0 from Fig. 5c bar	—	—	Visual Estimate Approximate	main p.5, article p.353 · Electronic properties · Fig. 5c
1ADCu hole effective mass	about 0.9 m0 from Fig. 5c bar	—	—	Visual Estimate Approximate	main p.5, article p.353 · Electronic properties · Fig. 5c
1ADCu HSE computed bandgap	2.79 eV	—	—	Text Exact Reported	main p.4, article p.352 · Electronic properties · Fig. 5a
1ADCu first valence-band width near EFMarked as a best value within this paper	0.62 eV	—	—	SI Table Exact Reported	SI p.5 · Table S3 · Table S3
4DICu first conduction-band width near EF	0.42 eV	—	—	SI Table Exact Reported	SI p.5 · Table S3 · Table S3
4DICu electron effective mass	about 0.85 m0 from Fig. 5c bar	—	—	Visual Estimate Approximate	main p.5, article p.353 · Electronic properties · Fig. 5c
4DICu hole effective mass	close to 3 m0	—	—	Text Approximate	main p.4, article p.352 · Electronic properties · Fig. 5c
4DICu HSE computed bandgap	3.62 eV	—	—	Text Exact Reported	main p.4, article p.352 · Electronic properties · Fig. 5b
4DICu first valence-band width near EF	0.16 eV	—	—	SI Table Exact Reported	SI p.5 · Table S3 · Table S3

DFT model structures of 1ADCu oligomers, nanowires and sheet · Model

Oligomers and nanowire/sheet models constructed from 1ADCu repeating units; convergence thresholds reported in Methods.

Atmosphere: In silico.
Context: Model systems, not synthetic routes.
Measurement source: main p.2-3 and Methods · Growth mechanism; DFT computations · Fig. 2; Fig. 3; Fig. S4-S5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
1ADCu 2D sheet relative total energy versus 3-atom NW	66.2 kJ mol-1 higher than 3-atom NW	—	—	Text Exact Reported	main p.3, article p.351 · Nanowire diameter energetics · Fig. 3
1ADCu 3D NW array stabilisation versus individual NWs	50 kJ mol-1 lower than individual NWs	—	—	Text Rounded Reported	main p.3, article p.351 · Nanowire packing energetics · Fig. 3e
1ADCu 4-atom NW relative total energy versus 3-atom NW	32.7 kJ mol-1 higher than 3-atom NW	—	—	Text Exact Reported	main p.3, article p.351 · Nanowire diameter energetics · Fig. 3
1ADCu 5-atom NW relative total energy versus 3-atom NW	72.6 kJ mol-1 higher than 3-atom NW	—	—	Text Exact Reported	main p.3, article p.351 · Nanowire diameter energetics · Fig. 3
1ADCu cis-trimer stabilisation with vdW	cis-trimer more stable than trans by 5.2 kJ mol-1	—	—	Text Exact Reported	main p.2, article p.350 · Growth mechanism · Fig. 2
Average Cu-S bond length in 1ADCu by DFT	2.299 +/- 0.010 Angstrom	—	+/- 0.010	SI Table Exact Reported	SI p.4 · Table S2 · Table S2
1ADCu open-face hexamer stabilisation with vdW	open-face configuration lower in energy by 5.0 kJ mol-1	—	—	Text Exact Reported	main p.3, article p.351 · Growth mechanism · Fig. 2
1ADCu trans-trimer stabilisation without vdW	trans configuration more stable than cis by 0.9 kJ mol-1 without vdW	—	—	Caption Exact Reported	SI p.9 · Supplementary figures · Fig. S4

DFT model structures of 4DICu oligomers and nanoribbons · Model

4DICu trimer, hexamer, nanoribbon and 3D cross-motif crystal models.

Atmosphere: In silico.
Context: Model systems, not synthetic routes.
Measurement source: main p.3-4 and Methods · Growth mode and DFT computations · Fig. 4; Fig. S7-S8

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
4DICu cis-trimer stabilisation	cis trimer lower than trans by 4.9 kJ mol-1	—	—	Text Exact Reported	main p.3, article p.351 · Growth mode prediction · Fig. 4a
4DICu 3D cross-motif stabilisation versus single NR	77 kJ mol-1 lower than single NR	—	—	Caption Exact Reported	SI p.13 · Supplementary figures · Fig. S8
4DICu trans hexamer stabilisation versus open-face	trans configuration 5.3 kJ mol-1 more stable than open-face	—	—	Text Exact Reported	main p.3, article p.351 · Growth mode prediction · Fig. 4a