Abstract
Results of a density functional study for the molecules Bi2Te3 and Bi4Te6 are reported here. For Bi2Te3, calculations yield eight stable conformations. For Bi4Te6, eight stable isomers are identified. Equilibrium geometries, adiabatic ionisation potentials, atomisation energies, and vibrational bands are estimated. The lowest energy conformations in both cases are clusters of Cs symmetry with all Te atoms two-fold coordinated and all Bi atoms three-fold coordinated. The predicted low energy conformation for Bi4Te6 has alternating rows of Bi and Te atoms. This molecule seems a reasonable precursor to solid bismuth telluride, which has alternating Bi and Te layers.
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