Anisotropic Interlayer Force Field for Transition Metal Dichalcogenides: The Case of Molybdenum Disulfide
Wengen Ouyang, Reut Sofer, Xiang Gao, Jan Hermann, Alexandre Tkatchenko, Leeor Kronik, Michael Urbakh, Oded Hod
Abstract
provide good agreement with experimental data, and the calculated bulk modulus falls in the lower part of experimentally measured values. This indicates the accuracy of the interlayer force field near equilibrium. Under external pressures up to 20 GPa, the developed force field provides a good description of compression curves. At higher pressures, deviations from experimental data grow, signifying the validity range of the developed force field.
Topics & Concepts
Molybdenum disulfideMolybdenumTransition metalAnisotropyForce field (fiction)Materials scienceNanotechnologyDisulfide bondChemical physicsField (mathematics)MetalMolecular dynamicsCondensed matter physicsChemistryComputational chemistryPhysicsMetallurgyOpticsPure mathematicsMathematicsQuantum mechanicsCatalysisBiochemistry2D Materials and ApplicationsOrganic and Molecular Conductors ResearchInorganic Chemistry and Materials