ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

DFT investigation of glucose adsorption and sensing on C₂₄, Be₁₂O₁₂, and Ca₁₂O₁₂ nanocages (vacuum and aqueous media)

Jamelah S. Al-Otaibi, Y. Sheena Mary, Shargina Beegum, J. B. Bhagyasree, and Maria Cristina Gamberini

Department of Chemistry, College of Science, Princess Nourah Bint Abdulrahman University, Riyadh, Saudi Arabia

E-mail: jamelahsalotaibi@gmail.com

Abstract:

A comparative density functional theory study was performed to investigate the adsorption and sensing behavior of glucose on C₂₄, Be₁₂O₁₂, and Ca₁₂O₁₂ nanocages in vacuum and aqueous media. Geometry optimization and electronic structure calculations were carried out at the B3LYP/6–31 + G(d, p) level, with water effects incorporated through an implicit solvation model. The adsorption process was analyzed using adsorption energies, optimized interaction distances, frontier molecular orbitals, Density of states, global reactivity descriptors, charge transfer, and recovery-time considerations. The results show that glucose interacts weakly with C₂₄, with adsorption energies of about − 0.57 eV in vacuum and − 0.68 eV in water, indicating physisorption. In contrast, much stronger adsorption is found for Be₁₂O₁₂ and Ca₁₂O₁₂, with adsorption energies of − 1.52/− 1.79 eV and − 1.16/− 1.33 eV in vacuum/water, respectively, suggesting stronger interfacial interactions with partial chemisorption character. Adsorption also modifies the electronic properties of the nanocages, particularly for Ca₁₂O₁₂, which exhibits a favorable balance between electronic response and reversible desorption. Recovery-time analysis further indicates that C₂₄ allows very fast desorption but may suffer from limited sensitivity, whereas Be₁₂O₁₂ binds glucose too strongly for efficient sensor reuse. Among the three systems, Ca₁₂O₁₂ emerges as the most promising candidate for practical glucose sensing, especially under aqueous conditions where both sensitivity and reusability are required.

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-026-05015-w

Chemical Papers 80 (9) 10417–10440 (2026)