In Honor of Nobel Laureate Dr. Aaron Ciechanover
The structural, electronic and mechanical properties of RuBx(x=1,2,3) are investigated by performing first principles calculations using density functional theory (DFT). The calculated lattice constants agree well with the available results. The chemical bonding is interpreted by calculating the electron localization function (ELF). The covalent Ru-B bond and B-B bond become stronger with the increase of boron’s concentrations, which can help improve the hardness of RuBx system. Moreover, RuB has the highest bulk modulus, which means more prominent volume-compression resistance. RuB2 has a certain elastic anisotropy and RuB3 has the best toughness.
