Advances in Selective Detection of Cadaverine by Electronic, Optical, and Work Function Sensors Based on Cu-Modified B₁₂N₁₂ and Al₁₂N₁₂ Nanocages: A Density Functional Theory (DFT) Study.

ABSTRACT: This work explores Cu-modified B₁₂N₁₂ and Al₁₂N₁₂ nanocages for cadaverine diamine (Cad) detection using advanced density functional theory (DFT) calculations. The study found that Cu modification altered the geometry of the nanocages, increased the dipole moment, reduced the energy gap, and enhanced the reactivity. While pristine B₁₂N₁₂ and Al₁₂N₁₂ were not sensitive to Cad, the modified Cu(b₆₄)B₁₂N₁₂ and Cu(b₆₆)Al₁₂N₁₂ nanocages showed significantly higher electronic sensitivity (Δgap = 39.8% and 35.6%, respectively), surpassing the literature data. However, molecular dynamics (MD) revealed that the Cu(b₆₆)Al₁₂N

SUBMITTER: de Sousa Sousa N 

PROVIDER: S-EPMC11542187 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature