Shape of small silicon clusters

Efthimios Kaxiras, Koblar Jackson

Research output: Contribution to journalArticlepeer-review

178 Scopus citations

Abstract

We propose an explanation for the experimentally observed transition in the shape of silicon clusters of size 20≤N≤40: Elongated shapes of low energy can be obtained by stacking stable subunits, while concurrent optimization of surface-to-volume ratio and surface structure leads to compact shapes. A transition in shape from elongated to compact structures is expected as the size increases beyond a critical value at which interior atoms become stable. Our proposal is backed by extensive first-principles calculations on the energetics of two classes of Si clusters, which suggest a critical size bounded by 24≤N≤28, in good agreement with experimental observations.

Original languageEnglish
Pages (from-to)727-730
Number of pages4
JournalPhysical Review Letters
Volume71
Issue number5
DOIs
StatePublished - 1993

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