In the present investigation, interaction of ruthenium (Ru) atoms with fluorine (F) atoms was studied using the density functional theory utilizing B3LYP method. It was found that up to seven F atoms can bind to a single Ru atom which results in increase of electron affinities successively, reaching a peak value of 6.95 eV for RuF₆. Its stability and reactivity were also examined by using HOMO–LUMO gap, molecular orbital analysis and binding energy of these clusters. It is found that energy required for dissociation of F₂ molecules are higher than energy required for dissociation of F atoms. The unusual properties are attributed to the involvement of inner shell 4𝑑-electrons, which not only allow RuF_𝑛 clusters to belong to the class of superhalogens but also show that its valence can exceed the nominal value of 1. The interaction of RuF₄ superhalogen with an alkali atom lithium (Li) were also studied which suggests that a new class of salt can be synthesized by reacting RuF₄ with Li.

The impact of pressure on structural parameters, electronic structure and magnetic properties in MoS$_2$ bulk material has been investigated using spin-polarized full-potential linearized augmented plane wave method in the Tran-Blaha-modified Becke-Johnson gradient approximation approach. Our findings at zero pressure in MoS$_2$ bulk material are usually dealing with the obtain able experimental input. With increasing pressure, the lattice parameters of MoS$_2$ bulk material are reduced, the material of interest has tendency to a metallic character and the total magnetic moment is increased non-monotonically in both spin-up and spin-down conduits. The impact of pressure on structural properties is more important vs. c-axis than a-axis.