Computational Modelling — Tuning the dxy Orbital Energy Level in 2D Cobalt-Organic-Framework via in-Plane Conjugated Phthalocyanine for Self-Powered Sensing

Measurement evidence

Computational Modelling

Tuning the dxy Orbital Energy Level in 2D Cobalt-Organic-Framework via in-Plane Conjugated Phthalocyanine for Self-Powered Sensing · Yue J., Du J., Li C. et al. · Advanced Functional Materials · 2025 · 2418474

1 measurement group · 5 results

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

DFT projected density of states, density of states, Co dxy orbital energy diagram, and electron localisation function

Density functional theory

2D MOF@Pc nanosheets · Nanosheet

Pc molecule placed on surface of 2D MOF; entire system energy optimised; pDOS and ELF slices calculated.

Atmosphere: computational
Geometry: model of Pc on 2D MOF surface
Context: Model compares 2D MOF and 2D MOF@Pc.
Measurement source: 2-3 · Results and Discussion · Figure 1d-i; Figures S11-S12

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
2D MOF Co dxy spin-down orbital energy	-0.232 eV (DW)	—	—	Figure Axis Rounded Reported	3 · Results and Discussion · Figure 1f
2D MOF Co dxy spin-up orbital energy	-1.812 eV (UP)	—	—	Figure Axis Rounded Reported	3 · Results and Discussion · Figure 1f
2D MOF@Pc Co dxy spin-down orbital energy	0.453 eV	—	—	Text Exact Reported	3 · Results and Discussion · Figure 1f
2D MOF@Pc Co dxy spin-up orbital energy	-1.867 eV	—	—	Text Exact Reported	3 · Results and Discussion · Figure 1f
N pz and Co dxy pDOS peak overlap	1.87 eV	—	—	Text Rounded Reported	3 · Results and Discussion · Figure 1d