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Issue 19, 2007
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A molecular dynamics study of structural relaxation in tetrahedrally coordinated nanocrystals

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Abstract

The reorganisation of nanocrystals in order to reduce their surface energies has been examined in computer simulations. The relaxation takes a qualitatively different path for sphalerite- and wurtzite-structured particles. The surfaces of the sphalerite particles reconstruct into hexagonal nets, but the interior remains identifiable as sphalerite-like, whereas wurtzite particles form facetted, hexagonal nanorods by virtue of a reorganisation of the whole particle which involves the creation of a low energy internal interface between oppositely oriented domains. Despite the reorganisation, the diffraction patterns remain compatible with a wurtzite structure with some internal strain. The dipole moments of thermalized wurtzite particles are compared with experimental results for CdSe.

Graphical abstract: A molecular dynamics study of structural relaxation in tetrahedrally coordinated nanocrystals

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Publication details

The article was received on 26 Jan 2007, accepted on 05 Mar 2007 and first published on 21 Mar 2007


Article type: Paper
DOI: 10.1039/B701267E
Citation: Phys. Chem. Chem. Phys., 2007,9, 2355-2361
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    A molecular dynamics study of structural relaxation in tetrahedrally coordinated nanocrystals

    B. J. Morgan and P. A. Madden, Phys. Chem. Chem. Phys., 2007, 9, 2355
    DOI: 10.1039/B701267E

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