DFT analysis on the adsorption of melamine in Ga12-N12/P12 nanocages: solvent effects, SERS analysis, reactivity properties

Due to its negative effects on people, melamine contamination in food products are detected and filtered. Amongst several sensory schemes for the screening of melamine poisoning, one of the most promising techniques is the use of nanomaterial based sensing for real time applicability in industries. In the current work, we have looked into the way melamine binds to Ga-12-N-12/P-12 nanocages. Surface-enhanced Raman scattering (SERS), a successful spectroscopic technique is used to monitor melamine. Density functional theoretical (DFT) computations were used to study the sensing properties of melamine (Me) with Ga-12-N-12/P-12 nanocages. Reactivity and Mulliken charge analyses show charge transfer from melamine to nanocage. Me-Ga-12-N-12 and Me-Ga12P12 clusters have adsorption energies of -47.54 and -33.12 kcal/mol, respectively. All nanocage-Me systems have a significant increase in polarizability. The electron densities revealed non-covalent interactions in the adsorbed systems. All adsorption energies in aqueous media are negative, indicating an attractive and exothermic reaction, with maximum value in water for Me-Ga12N12 and in acetone for Me-Ga12P12. Evidence of SERS is observed due to the enhancement of different vibrational modes. Communicated by Ramaswamy H. Sarma