A computational study of the insertion of Li, Na, and Mg atoms into Si(111) nanosheets

• Main Authors: Manzhos, Sergei, Kulish, Vadym V., Tan, Teck L., Malyi, Oleksandr I.
• Other Authors: School of Materials Science & Engineering
• Format: Article
• Language: English
• Published: 2013
• Online Access: https://hdl.handle.net/10356/106115; http://hdl.handle.net/10220/16646
• Institution: Nanyang Technological University

Based on first principles calculations, we study the interaction of metal atoms (Li, Na, and Mg) with Si(111) nanosheets of different thicknesses. We show that the chemistry of the interactions is sensitive to both the nanosheet thickness and the dopant–surface distance. Both Li and Na atoms adsorb...