We have determined the atomic structure and formation energies of small, compact self-interstitial clusters $(I_n,n⩽10)$ in Si using a combination of Metropolis Monte Carlo, tight binding molecular dynamics, and density functional theory calculations. We present predicted local-minimum configurations for compact self-interstitial clusters with $n=5–10$, together with well-defined smaller clusters $(n⩽4)$ for comparison. The cluster formation energies per interstitial exhibit strong minima at $n=4$ and 8.

• Received 28 June 2007

DOI:https://doi.org/10.1103/PhysRevB.77.085210