Physical Sciences and Mathematics Commons^™

Fe, Co And Ni Adatoms Adsorbed On Silicene: A Dft Study, Kent Gang '14, Siva Gangavarapu '14, Matthew Deng '14, Glenn W. "Max" Mcgee, Ron Hurlbut, Michael Lee Dao Kang, Sean Ng Peng Nam, Harman Johll, Tok Eng Soon

Student Publications & Research

Two-dimensional materials have attracted much research attention given their intriguing properties. The latest member of this class of materials is silicene. In this work, we investigate the adsorption of Fe, Co and Ni adatoms on silicene using plane-wave density functional theory calculations within the Perdew-Burke-Ernzerhof parameterization of the generalized gradient approximation for the exchange-correlation potential. In particular, we calculate the binding energy, magnetization, and projected electronic configurations of these adatoms adsorbed at different sites on the silicene. Our calculations show that the hole site (i.e. in the centre of a hexagonal-like arrangement of Si atoms) is the most stable configuration …