Size- and shape-dependent energetics of nanocrystal interfaces: experiment and simulation.
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.
Bording
J K
JK
Department of Materials Science and Engineering and Materials Research Laboratory, University of Illinois at Urbana-Champaign, 1304 West Green Street, Urbana, Illinois 61801, USA.
Li
B Q
BQ
Shi
Y F
YF
Zuo
J M
JM