Electronic properties of rhenium, osmium and iridium dimers by density functional methods

The structural and electronic properties of small osmium clusters (2–14): A density functional theory study

“…Wu et al and Du et al have theoretically calculated the bond length of Os 2 to be 2.238Å and 2.284Å, respectively, with exchange-correlation of B3LYP and a spin multiplicity of 7. [12,27] Despite uncertainties concerning the validity of Os 2 values, the theoretical data produced in this work still has good correlation with all released results for Os 2 .…”

“…[2,8,9,10,11] In fact, the magnetic moments of Os dimers have been reported to have much larger magnetic moments than Os's bulk state . [12,5] Small Os clusters have also been reported to be good catalysts in many applications due to their unusual chemistry. [13,14,15] For instance, Os 3 helps carbon-carbon bond cleavage and leads to ring opening reaction during the cyclic carbon compounds reactions.…”

Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl82–

“…PBE overestimates the Compared to other transition metal dimers, there are fewer theoretical studies on Os 2 . Due to its multiconfigurational character, the predictions depend strongly on the choice of functional and basis set, with the calculated ground state being either 7 Δ u or a 5 Π u [52][53][54][55]. In addition to a KS-DFT study, Kim et al55 reported CASSCF, CASPT2, MRMP2, and MRCI wave function results…”

Imaging an unsupported metal–metal bond in dirhenium molecules at the atomic scale

“…Dynamics of one Re2 molecule stimulated and imaged by electron beam in SALVE TEM at 80 kV. References (28)(29)(30)(31)(32)(33)(34)(35)(36)(37)(38)(39)…”