A molecular dynamics study of structural relaxation in tetrahedrally coordinated nanocrystals

Benjamin J. Morgan, Paul A. Madden

Research output: Contribution to journalArticlepeer-review

18 Citations (Scopus)

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.
Original languageEnglish
Pages (from-to)2355
JournalPhysical Chemistry Chemical Physics
Volume9
Issue number19
DOIs
Publication statusPublished - 1 Jan 2007

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