We present a detailed density functional theory study on the structural properties, chemical reactivity parameters and bonding analysis of cadmium chalcogenide fullerenes (Cd12X12, X = S, Se, Te) and compared them to their pristine counterpart, C24. The energetic stability via cohesive energy per atom indicates that the fullerenes are stable. Bond length elongation occurs on Cd12X12 with increasing atomic size from S to Te. Cd12Te12 shows high redox characteristic with the lowest ionization potential and highest electron affinity values. All these fullerenes can be used as UV light protectors. Lastly, to get insight into the nature of bonding character, here we performed bonding analysis based on Wiberg bond index and electron density analysis of these fullerenes.
Density functional theory, pristine and cadmium chalcogenide fullerenes, chemical reactivity parameters, bonding analysis