Equilibrium structures and finite temperature properties of silicon microclusters from ab initio molecular-dynamics calculations

Pietro Ballone, Wanda Andreoni, Roberto Car, Michele Parrinello

Research output: Contribution to journalArticle

263 Scopus citations

Abstract

We show that new aspects of the physics of microclusters can be investigated accurately with ab initio molecular dynamics. We present results on a number of properties of SiN aggregates (N up to 10) at both zero and finite temperatures. The results of dynamical simulated annealing for the ground state point to a complex growth sequence. Simulations at finite temperatures show the existence of two regimes, solidlike and liquidlike, with substantially different electronic and structural properties.

Original languageEnglish (US)
Pages (from-to)271-274
Number of pages4
JournalPhysical review letters
Volume60
Issue number4
DOIs
StatePublished - Jan 1 1988

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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