title: Diffusion and clustering of Au adatoms on H-terminated Si(111)-(1x1): A first principles study.
abstract: We have examined the diffusion and agglomeration of Au adatoms on the H-terminated Si(111)-(1x1) surface using periodic slab density functional theory calculations. We find that a single Au atom favorably resides atop a surface Si atom by breaking an original identical withSi-H bond while the H atom is bonded to the Au atom in the vertical direction, leading to the identical withSi-Au-H state. Starting from the most favorable on-top (T) site, a Au adatom is predicted to undergo diffusion by moving in and out of the T site without disrupting surface Si-H bonds. The predicted overall activation energy for the Au diffusion is 0.5 eV. Our calculations show that Au agglomeration leads to libration of H atoms from the Au/Si interface, while the H atoms are weakly bound to Au clusters and subsequently undergo associative H(2) desorption with no significant barrier. Based on charge density analysis we also discuss bonding mechanisms for Au on H-terminated Si(111)-(1x1). Our findings are as a whole consistent with experimental results available in literature.
authors.affiliation: Department of Chemical Engineering, University of Texas, Austin, Texas 78713, USA.
authors.forename: Soo-Hwan
authors.initials: SH
authors.lastname: Lee
authors.forename: Gyeong S
authors.initials: GS
authors.lastname: Hwang