The interaction potential for H2 interacting with the (001) MgO surface has been constructed using effective medium theory (EMT). We have then calculated the band structure of a H2 molecule moving in the laterally modulated molecule-surface potential, the isosteric, and specific heats. The calculated quantities have also been compared with recent thermodynamic measurements of H2 on MgO powders. In addition, the specular scattering intensity has been calculated as a function of incident polar angle along the high symmetry directions.
All Science Journal Classification (ASJC) codes
- Condensed Matter Physics
- Surfaces and Interfaces
- Surfaces, Coatings and Films
- Materials Chemistry