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.

Coherent nano‐area electron diffraction

“…A challenge, thus, is how to determine the structure of individual clusters. The case highlighted below of Ag on Si(100) is taken from the systematic study on nanocluster structure and interfaces using a combination of electron diffraction and microscopy in our group (Bording et al, 2003;Zuo, 2002, 2003;Zuo and Li, 2002). Figure 8 shows the electron diffraction patterns for samples deposited on H-terminated Si(100) surfaces.…”

Sonogashira cross-coupling on the Au(1 1 1) and Au(1 0 0) facets of gold nanorod catalysts: Experimental and computational investigation

“…Physical and chemical properties of metal nanoparticles are distinctly influenced by their surface features and are subject to continuing interest from many research groups worldwide [27][28][29]. According to a recent spectroscopic experiment, Sonogashira cross-coupling is extremely sensitive to the details of catalysts' surface structure.…”

Multi-laminate plastic-strain organization for non-uniform TFA modeling of poly-crystal regularized plastic flow

“…But it is noteworthy that grain size and shape have a strong influence on the boundary crystallography, especially for ultra-fine and nanometric grains where the motion of only a few atoms can noticeably modify interface geometry (Bording et al, 2003;Zhu et al, 2007). The smaller the grain size, the more rounded their boundaries and the fewer their subboundaries become.…”