Electronic structure and magnetic properties of the cluster compounds niobium iodide and hydrogen iodoniobate (Nb6I11 and HNb6I11).

Nohl H., Andersen O. K.

Max-Planck-Inst. Festkoerperforsch., Stuttgart , 7000, Fed. Rep. Ger.

The electronic structure of these cluster compds. were calcd. as functions of the distortion. The latter is a parameter of the linear interpolation between the at. positions in the high- and low-temp. limits. The lowest unoccupied and the highest occupied one-electron levels are given as a function of distortion. The total energy is related to the energy level splitting. The calcd. spectroscopic g-factors are 2.3 and 2.0 for Nb6I11 and HNb6I11, resp.

Physical Review B, 55 61-4, 1981.

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