cMOF Evidence Base
Computational Modelling — High-resolution structure of Zn3(HOTP)2 (HOTP = hexaoxidotriphenylene), a three-dimensional conductive MOF

Measurement evidence

Computational Modelling

High-resolution structure of Zn3(HOTP)2 (HOTP = hexaoxidotriphenylene), a three-dimensional conductive MOF · Zhang K.J., Chen T., Oppenheim J.J. et al. · Chemical Science · 2025 · 12416-12420

1 measurement group · 3 results

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

DFT band structure and projected DOS; FHI-AIMS, PBE geometry optimisation, HSE06 electronic structure

Density functional theory

DFT model of Zn3(HOTP)2 3-fold commensurate approximant · Model

Periodic boundary conditions; 3-fold approximate structure with disorder removed; total energy convergence 10^-5 eV; Gamma-centred 3x3x4 k-point mesh.

Context
Zn3(HOTP)2 3-fold commensurate approximant model
Measurement source
p002 · Methods; Computation · Fig. 3 and Table S2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Calculated in-plane band gap along Gamma-M-K~0.1 eV—~Text
Approximate		p003 / journal page 12418 · Results and discussion · Fig. 3
DFT k-point mesh3x3x4 Gamma-centered k-point mesh——Text
Exact Reported		p002 · Methods; Computation
Calculated out-of-plane metallic behaviourband crosses Fermi level along Gamma-A; metallic along c-vector——Text
Qualitative		p003 / journal page 12418 · Results and discussion · Fig. 3