5-Amino-1,3,4-thiadiazole-2-thiol was used to synthesize a novel fluorescent functionalizing group on a Fe 3 O 4 @SiO 2 magnetic nanocomposite surface for detection of heavy metal ions in water samples. The prepared probe was characterized by using X-ray diffraction, transmission electron microscopy, Fourier transform infrared spectroscopy, and a vibrating sample magnetometer. Among various tested ions, the new nanocomposite responded to Hg 2+ ions with an intense fluorescence "turn-off". The limit of detection of the probe shows that it is sensitive to the minimum Hg 2+ concentration of 48.7 nM.Theoretical calculations were done for estimating binding energies of the three possible bonding modes and the visualized molecular orbitals were presented.