Computational Modelling — A highly sensitive AgNPs/Ni3(HHTP)2 SERS substrate for the detection of food additives and pesticide residues

Measurement evidence

Computational Modelling

A highly sensitive AgNPs/Ni3(HHTP)2 SERS substrate for the detection of food additives and pesticide residues · Yuan Y., Zhou Z., Hao X. et al. · Physica Scripta · 2024 · 105604

1 measurement group · 6 results

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

finite-difference time-domain (FDTD) simulation

AgNPs/Ni3(HHTP)2 SERS substrate on silicon wafer · Thin Film

PML in x, y, z; 2 nm x 2 nm x 2 nm grid; full-field scattered plane wave at 633 nm.

Geometry: idealised AgNPs/Ni3(HHTP)2 nanorod array with AgNP diameter 64.44 nm, AgNP gap 2 nm, Ni3(HHTP)2 diameter 81.07 nm, height 1.28 um, Ni3(HHTP)2 gap 4 nm
Context: target composite substrate model
Measurement source: 10 · SERS Enhancement mechanism · Figure 9, Figure S11-S16

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
crystal violet HOMO level in mechanism schematic	-6.0 eV HOMO	—	—	Visual Estimate Approximate	10 · SERS Enhancement mechanism · Figure 9(c)
crystal violet LUMO level in mechanism schematic	-4.1 eV LUMO	—	—	Visual Estimate Approximate	10 · SERS Enhancement mechanism · Figure 9(c)
simulated electric-field enhancement excluding maximum regions	around 6	—	—	Text Approximate	11 · SERS Enhancement mechanism · Figure S13
FDTD grid size	2 nm x 2 nm x 2 nm	—	—	Text Exact Reported	10 · SERS Enhancement mechanism · Figure S11
incident laser photon energy used in charge-transfer discussion	1.96 eV at 633 nm	—	—	Text Rounded Reported	11 · SERS Enhancement mechanism · Figure 9(c)
Ni3(HHTP)2 band gap in mechanism schematic	Eg = 0.18 eV	—	—	Visual Estimate Approximate	10 · SERS Enhancement mechanism · Figure 9(c)