Atomic structure and bonding interaction in a layered molybdenum disulfide compound with trimethylphenylammonium cations

The atomic structure of the layered nanocrystalline molybdenum disulfide compound with trimethylphenylammonium cations has been determined for the first time using X-ray powder diffraction analysis adapted for turbostratically disordered systems and quantum chemical density functional theory calculations. It has been demonstrated that, in this compound, a conducting modification of MoS₂ monolayers is stabilized, which is metastable under common conditions. Bonding interaction inside the molybdenum disulfide layers as well as between these layers and organic cations, revealed in the framework of Bader’s atoms in molecules theory, has been considered.