Energetics and Molecular Dynamics Simulations of Hydrogen Adsorption on a Silicon Nanosheet*

The energies and temperature-dependent dynamics of hydrogen chemisorption on a silicon nanosheet were studied using density functional theory and molecular-dynamics (MD) simulations. Energy calculations were performed by utilizing generalized-gradient approximation with the Perdew-Burke-Ernzerhof exchange correlation functional. The adsorption energies of hydrogen on the silicon nanosheet were calculated for different hydrogenation ratios corresponding to weight percents between 0 and 3.59 \%. The preferred adsorption configurations were determined based on these energy calculations. MD simulations revealed the stability of adsorption configurations, and possible transitions between them, at different temperatures.