Superhalogens in fluoride diruthenium Ru2Fn(n=1-10): density functional theory☆

The structures of the lowest and a few higher isomers for Ru2Fn(n = 1-10) clusters are obtained based on functional B3P86 with 6-311 + g(d) for fluorine and LANL2DZ for ruthenium. The results show that Ru2Fn(n = 5-10) clusters investigated represent superhalongens characterized by the vertical electron affinity energies (VEA) significantly exceeding 3.8 eV. The VEA values estimated for the Ru2F5, Ru2F6, Ru2F7, Ru2F8, Ru2F9, and Ru(2)F(10)systems are predicted to be 3.8 eV, 4.5 eV, 5.7 eV, 6.0 eV, 6.1 eV, and 6.8 eV. The stabilities of the lowest isomers for Ru2Fn(n = 5-10) and the chemical bonds between the two metal atoms are analyzed. The energy gap, vibration frequency, vertical electron affinity energy, vertical ionization energy and frontier molecular orbitals of these Ru(2)F(n)clusters are also calculated. The spin polarization of Ru(2)F(n)clusters originate mainly from Ru 4dorbitals, which determines the magnetism of the systems.