Exploring the Potential of AuSb and Ca/K/Mg-Decorated Nanocages as a Promising Tool for Adsorption of Thymine (DMP): DFT Investigations

The adsorption behavior of thymine (2-4-dihydroxy-5-methylpyrimidine, DMP) on pristine and Ca/K/Mg-decorated AuSb was investigated using density functional theory (DFT). Structural optimization, electronic properties, thermodynamics, and vibrational spectra were analyzed to assess the interaction strength and potential sensing capabilities. Among the systems, K-doped AuSb nanocages exhibited the highest adsorption energy, indicating a stronger interaction with DMP. Adsorption was found to be nearly perpendicular in all complexes, accompanied by changes in electronic descriptors and significant red shifts in vibrational modes, attributed to surface-enhanced Raman scattering (SERS) effects. The results suggest that metal-decorated AuSb nanocages can serve as promising candidates for biosensing and drug-delivery applications due to their enhanced adsorption characteristics and electronic responsiveness.