title: Size- and shape-dependent energetics of nanocrystal interfaces: experiment and simulation.
abstract: We study the interface energetics of Ag nanocrystals on a H-passivated Si(111) surface by a transmission electron microscopy experiment and molecular dynamics simulations. The annealed nanocrystals are oriented with Ag(111)||Si(111). Azimuthally, epitaxy is preferred for nanocrystals with an interface larger than a coincident-site-lattice (CSL) cell. The equilibrium orientation, or interface energy minimum, depends on the interface size and shape. For interfaces approaching a CSL cell in size ( approximately 2 nm nanocrystals), fluctuations of a single atom at an interface can lead to large variations in nanocrystal orientations.
authors.affiliation: Department of Materials Science and Engineering and Materials Research Laboratory, University of Illinois at Urbana-Champaign, 1304 West Green Street, Urbana, Illinois 61801, USA.
authors.forename: J K
authors.initials: JK
authors.lastname: Bording
authors.forename: B Q
authors.initials: BQ
authors.lastname: Li
authors.forename: Y F
authors.initials: YF
authors.lastname: Shi
authors.forename: J M
authors.initials: JM
authors.lastname: Zuo