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Updated: Jul 15, 2026

NMR 15N Relaxation Experiments for the Investigation of Picosecond to Nanoseconds Structural Dynamics of Proteins
Published on: November 1, 2024
A molecular dynamics study of structural relaxation in tetrahedrally coordinated nanocrystals
Benjamin J Morgan1, Paul A Madden
1School of Chemistry, Trinity College, University of Dublin, Dublin 2, Ireland. morganb@tcd.ie
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.
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