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Atomistic structures of 25000-atom oxide nanoparticles supported on an oxide substrate

Sayle, D.C., Watson, G.W. (2002) Atomistic structures of 25000-atom oxide nanoparticles supported on an oxide substrate. Journal of Physical Chemistry B, 106 (42). pp. 10793-10807. ISSN 1089-5647. (doi:10.1021/jp021311u) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) (KAR id:46812)

The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided.
Official URL:
http://dx.doi.org/10.1021/jp021311u

Abstract

A simulated amorphization and recrystallization strategy has been used to generate atomistic models of CaO and SrO nanoparticles, approximately 13 × 13 × 3 nm in size, supported on an MgO(001) substrate. The (single crystal) CaO nanoparticle exhibits a cubic "slab" morphology in contrast to the SrO nanoparticle, which has a convex-lens or "droplet" morphological appearance with a height of 3.5 nm and a diameter of about 14-15 nm. In addition, the SrO nanoparticle comprises 10 interconnecting misoriented crystallites. The epitaxial relationships that exist between the nanoparticle and substrate are identified and correlated with the lattice misfit together with the interfacial structures and complex dislocation networks that evolve within the nanoparticles. The atomistic structure of various screw-edge dislocation cores (in CaO), grain-boundaries, and grain-junctions (in SrO) that form within the nanoparticles are presented graphically. In addition, the structures of the nanoparticles are compared with previous simulations performed on the analogous CaO and SrO thin films supported on MgO(001).

Item Type: Article
DOI/Identification number: 10.1021/jp021311u
Uncontrolled keywords: Amorphization, Computer simulation, Crystal atomic structure, Crystallization, Dislocations (crystals), Grain boundaries, Lattice constants, Morphology, Oxides, Single crystals, Strain, Temperature, Activation energy barries, Grain junctions, Ionic mobility, Periodic boundary conditions, Radial distribution functions, Screw-edge dislocation cores, Nanostructured materials
Subjects: Q Science
Divisions: Divisions > Division of Natural Sciences > Physics and Astronomy
Depositing User: Dean Sayle
Date Deposited: 20 Mar 2015 16:06 UTC
Last Modified: 16 Nov 2021 10:19 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/46812 (The current URI for this page, for reference purposes)

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