Size- and shape-dependent energetics of nanocrystal interfaces: experiment and simulation

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 interfa...

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Veröffentlicht in:Physical review letters 2003-06, Vol.90 (22), p.226104-226104, Article 226104
Hauptverfasser: Bording, J K, Li, B Q, Shi, Y F, Zuo, J M
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creator Bording, J K
Li, B Q
Shi, Y F
Zuo, J M
description 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.
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title Size- and shape-dependent energetics of nanocrystal interfaces: experiment and simulation
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