Open Access. Powered by Scholars. Published by Universities.®
Electrical and Computer Engineering Commons™
Open Access. Powered by Scholars. Published by Universities.®
Articles 1 - 1 of 1
Full-Text Articles in Electrical and Computer Engineering
Ab Initio Simulations Of Hydrogen And Lithium Adsorption On Silicene, Tim H. Osborn
Ab Initio Simulations Of Hydrogen And Lithium Adsorption On Silicene, Tim H. Osborn
Browse all Theses and Dissertations
The energies and temperature-dependent dynamics of hydrogen and lithium chemisorption on a silicon nanosheet, called silicene, were studied using density functional theory and molecular-dynamics (MD) simulations. Silicene has a buckled honeycomb structure, and has been fabricated as suspended monolayer sheets and nanoribbons in recent experiments. We calculated the adsorption energies of hydrogen and lithium on silicene for different adsorption ratios between 3.1% and 100%. The studies will clarify the characteristics of these novel and promising nanomaterials, and pave the way for their applications.
For Hydrogen, the adsorption energy had a maximum of 3.01 eV/H for complete hydrogenation, and decreased by …