Ab-initio Thermodynamic Study of Vapor Pressure of Mo(CO)<sub>6</sub> and Its Initial Surface Reaction on SiO₂ (111) Surface
This study elucidates the sublimation behavior of molybdenum hexacarbonyl (Mo(CO)<sub>6</sub>) based on abinitio thermodynamic calculations. The sublimation temperature of solid Mo(CO)<sub>6</sub> at 1 atm was calculated to be 385K. In addition, the initial reaction mechanism of Mo(CO)<sub>6</sub> on the β-cristobalite SiO2(111) surface was analyzed. Among the considered dissociation pathways, the CO₂-forming pathway, involving the interaction between a CO ligand and a surface oxygen atom, was found to be the most thermodynamically favorable.
Authors
- Na-Young Lee
- Jong-Yoon Kim
- Yeong-Cheol Kim (ORCID: https://orcid.org/0000-0002-0075-4887)
- H. Kim (ORCID: https://orcid.org/0009-0005-0486-6148)
- Sun-Hye Kim
- Saroj Thapa
Publication Details
- Journal
- JSTS Journal of Semiconductor Technology and Science
- Published
- 2025-10-30
- DOI
- https://doi.org/10.5573/jsts.2025.25.5.476
- Primary Topic
- Advanced Chemical Physics Studies
- Type
- article
- Field-Weighted Citation Impact
- 0.00