Atomic structure and bonding interaction in a layered molybdenum disulfide compound with trimethylphenylammonium cations
- 57 Downloads
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.
Unable to display preview. Download preview PDF.
- 18.TOPAS 5.0 User Manual, Bruker AXS GmbH, Karlsruhe, Germany, 2014.Google Scholar
- 22.G. Kresse and D. Joubert, Phys. Rev. 59, 1758.Google Scholar
- 24.R. Bader, Atoms in Molecules: A Quantum Theory, (Clarendon, 1994).Google Scholar
- 25.W. Tang, E. Sanville, and G. Henkelman, J. Phys.: Condens. Matter 21, 84204 (2009).Google Scholar
- 26.K. Ufer, G. Roth, R. Kleeberg, et al., Z. Kristallogr. 219, 519 (2004).Google Scholar
- 34.N. G. Naumov, A. A. Korlyukov, D. A. Piryazev, et al., Izv. Akad. Nauk, Ser. Khim., No. 8, 1852 (2013).Google Scholar