Kavli Affiliate: Richard D. Robinson
| First 5 Authors: Hongjin Du, Hongjin Du, , ,
| Summary:
Semiconductor magic-size clusters (MSCs) are atomically precise nanoparticles
exhibiting unique size-dependent properties, but their ultrasmall dimensions
hinder structural characterization, limiting our understanding of their
formation and stability. A few MSC structures have been fully resolved,
revealing either bulk-like zincblende-type structures or a range of
non-bulk-like motifs. Here we use a computational model to investigate the
relationship between cluster size and atomic structure in zincblende-forming
II-VI and III-V semiconductors. Firstly, we find that all non-bulk-like MSCs in
these systems exhibit the same distorted icosahedral motif that is
intrinsically chiral. Secondly, we reproduce these MSC geometries in
small-cluster self-assembly simulations and discover that their chirality
emerges from the geometric frustration and symmetry breaking in arranging
tetrahedral bonding environments into an icosahedral topology. Overall, this
work reproduces experimentally reported motifs without system-specific
parameterization, establishes the structural origin of chirality in MSCs, and
provides design principles for predicting new cluster geometries.
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