Ab initio molecular-dynamics simulations of self-interstitial clusters in Si show that I2 and the most stable of the I3 (" I(a)(3)") clusters diffuse extremely fast. In these clusters, the I's share a single bond-centered (BC) site. The metastable I(b)(3) cluster involves three adjacent BC sites. Simulations show that the three I's exchange sites with each other, but the center of the defect remains at the same place. Simulations with I1 and I4 show no diffusion on the same time scale.
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