For the first time the comparison of the theoretical and experimental data have shown that UV-vis absorption in the region of 600nm in colloidal solution of NbS3 can be described by the d-d electronic transitions to the antibonding molecular orbital. It is proved that the process leads to excitation of metal-metal bond.
Keywords: Band calculations; DFT; NbS(3) colloidal dispersion; UV–vis spectra.
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