COMPUTER-SIMULATIONS OF ESR-SPECTRA OF AMORPHOUS THIOMOLYBDATES

ESR spectra of amorphous chalcogenides MoS2+x (1 greater-than-or-equal-to x greater-than-or-equal-to 0) at 9.5 and 35 GHz reveal three different signals whose parameters are determined by computer simulation. The corresponding paramagnetic centers are: a) an electron hole center, with three principal values of the g-tensor, localized on a sulfur atom, b) a Mo(V) center surrounded by sulfur atoms and characterized by an axial g-tensor, c) a Mo(V) center surrounded by oxygen atoms, with also an axial g-tensor, which results from a contamination by oxide traces. An anisotropic linewidth is taken into account to obtain an acceptable fitting for the different signals, it means distributions of g-values originating from random local structural fluctuations in the amorphous compounds. Amorphous Li2MoS3 is also examined by ESR for comparison.