About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
2D Materials – Preparation, Properties, Modeling & Applications
|
| Presentation Title |
Multiscale Modeling of Guest Molecule Intercalation in the Layered Semiconductor SnS₂ |
| Author(s) |
Md Rakib Hossain, Krittin Poottafai, Daniel R. Talham, Simon R. Phillpot |
| On-Site Speaker (Planned) |
Md Rakib Hossain |
| Abstract Scope |
Layered tin disulfide (SnS₂) is an earth-abundant van der Waals semiconductor whose interlayer gap can host molecular guests. We present a multiscale computational study of how guest intercalation and surface chemistry govern the structure, energetics, and properties of SnS₂. Dispersion-corrected, spin-polarized density functional theory shows that cobaltocene (CoCp₂) lies flat and binds most strongly at sulfur-coordinated sites, with adsorption and intercalation energies of −1.78 and −2.61 eV. Intercalation is strongly non-additive because the charge the guest can donate is limited. Bader analysis gives a transfer of 0.84 electrons to SnS₂, quenching the molecular magnetic moment from 0.85 Bohr magnetons to zero. The same framework shows how solvent wetting of the outer basal surface alters surface stress and effective internal pressure, shifting the interlayer spacing and linking solvent identity to intercalation behavior. Machine-learning interatomic potential molecular dynamics extends these insights to multilayer slab equilibration and delamination. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Nanotechnology |