Study of electronic structures of MoX2 (X = S, Se, Te): Arguments for interactions of molybdenum atoms in layers

The electronic structures of bulk and single layers dichalcogenides MoX2 (X = S, Se, Te) were studied by quantum chemistry method of electron localization function (ELF). Three-center interaction between the molybdenum atoms in the layers was found. The nature of this interaction depends on the type of chalcogen X, similar interaction is weaker for MoTe2. The observed effect supposes that observed interaction determines the stability of MoTe2 and may explain the nature of the existence of two structural modifications of MoTe2.