A theoretical study of the stability and electronic properties of GenRu (n = 2–10) clusters and their sensitivity toward SO2 adsorption

Abstract

In this work, the stability and electronic properties of the Ru-doped germanium clusters were investigated with DFT calculations at the TPSS/SDD level. The adsorption of the SO2 molecule over the surface of these clusters has also been examined in detail. The fragmentation energies (ΔEf) indicate that the Ge4Ru, Ge7Ru, and Ge9Ru clusters are more stable than their neighboring clusters. The calculated HOMO–LUMO energy gaps of these clusters are in the range of 0.413 to 1.278 eV. Based on the Fukui function (f −), the results reveal that the Ru atom in binary clusters can be considered as the most favorable site, which is able to react with an electrophile. The adsorption of SO2 gas over the surface of the clusters strongly affects the electronic properties of the binary GenRu clusters. Upon interaction with SO2, the energy gaps of these clusters were greatly changed, indicating a high sensitivity to the presence of SO2 over the surface of the clusters. Therefore, these clusters could be used as efficient nanosensors in the detection of the SO2 molecule. The adsorption energies (Eads) have been calculated, and the obtained values range between − 1.86 and − 3.05 eV, suggesting an intensive chemisorption between the GenRu clusters and the SO2 molecule.