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Energy of Dissociative Chemisorption of SiH₄ on Si (001) Surface

The energy of adsorption and dissociation of molecules on surfaces plays a critical role in technological processes such as chemical vapor deposition, catalysis, and corrosion. The present case shows the calculation of the energy of the dissociative chemisorption of a silane molecule on a Si (001) surface.

Energy of Dissociative Chemisorption of SiH₄ on Si (001) Surface

This example is related to the previous case studies of the structure of a clean Si (001) surface and the structure of a dissociated silane molecule on this surface.

When optimizing structures, the differences in the plane wave basis sets are usually insignificant. However, when comparing total energies, it is very important to use consistent plane wave cut-off energies. The Standard 500 precision is not the most efficient choice for structure relaxation, but great for energetics: The high cut-off value enables us to compare a wide range of absorbates and dopants without recalculation of the reference system.