Computational Modelling — Highly Porous, Electrically Conductive Two-Dimensional Nickel–Hexaaminodehydrobenzoannulene Frameworks

6 measurement groups · 14 results

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

Ni3(HI12)2 slipped-AA computational cell · Model

PBEsol+D3 in Quantum ESPRESSO; U=6.4 eV on Ni; slipped-AA model, k-point 3 x 3 x 9; path Gamma-M-K-Gamma-A-L-H-A

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
computed band gap near Fermi level	no band gaps around the Fermi level	—	—	Text Qualitative	31947 · Electrical Conductivity · Figure 6
in-plane electron effective mass	0.28 m0	—	—	Text Exact Reported	31947 · Electrical Conductivity · Figure 6
in-plane hole effective massMarked as a best value within this paper	0.089 m0	—	—	Text Exact Reported	31947 · Electrical Conductivity · Figure 6
estimated electron mobility from TRTS/DFT	approximately 35 cm2 V-1 s-1	—	—	Text Approximate	31948 · Electrical Conductivity · Equation 1
estimated hole mobility from TRTS/DFTMarked as a best value within this paper	approximately 110 cm2 V-1 s-1	—	—	Text Approximate	31948 · Electrical Conductivity · Equation 1

Ni3(HI18)2 slipped-AA computational cell · Model

PBEsol+D3 in Quantum ESPRESSO; U=6.4 eV on Ni; slipped-AA model, k-point 3 x 3 x 9; path Gamma-M-K-Gamma-A-L-H-A

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
in-plane electron effective massMarked as a best value within this paper	0.049 m0	—	—	Text Exact Reported	31947 · Electrical Conductivity · Figure 6
in-plane hole effective mass	0.59 m0	—	—	Text Exact Reported	31947 · Electrical Conductivity · Figure 6
estimated electron mobility from TRTS/DFTMarked as a best value within this paper	130 cm2 V-1 s-1	—	—	Text Approximate	31949 · Electrical Conductivity · Equation 1
estimated hole mobility from TRTS/DFT	10 cm2 V-1 s-1	—	—	Text Approximate	31949 · Electrical Conductivity · Equation 1

Ni3(HITP)2 slipped-AA computational cell · Model

PBEsol+D3 in Quantum ESPRESSO; U=6.4 eV on Ni; slipped-AA model, k-point 3 x 3 x 9; path Gamma-M-K-Gamma-A-L-H-A

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
in-plane electron effective mass	0.11 m0	—	—	Text Exact Reported	31947 · Electrical Conductivity · Figure 6
in-plane hole effective mass	0.47 m0	—	—	Text Exact Reported	31947 · Electrical Conductivity · Figure 6

Ni3(HI12)2 slipped-AA computational cell · Model

Forcite/Quantum ESPRESSO; 26 parallel-displaced structures; PBEsol+D3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
lowest-energy interlayer shift	0.175 nm	—	—	Text Exact Reported	31943 · Preparation and Structure of MOFs · Figure 2e

Ni3(HI18)2 slipped-AA computational cell · Model

Forcite/Quantum ESPRESSO; 26 parallel-displaced structures; PBEsol+D3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
lowest-energy interlayer shift	0.175 nm	—	—	Text Exact Reported	31943 · Preparation and Structure of MOFs · Figure 2f

Ni3(HITP)2 slipped-AA computational cell · Model

Forcite/Quantum ESPRESSO; 26 parallel-displaced structures; PBEsol+D3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
lowest-energy interlayer shift	0.175 nm	—	—	Text Exact Reported	31943 · Preparation and Structure of MOFs · Figure 2d