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Based on ab initio calculations, we propose an atomic-scale path leading to the growth of a new layer on the rebonded-step reconstructed Ge105 surface. We show that the nucleation of 001-like dimers triggers the formation of low-energy adtrimers within the surface unit cell. The presence of adjacent trimers and the arrival of a further adatom initiate a fast kinetic process, allowing the perfect rebonded-step structure to be rebuilt. After repeating some of the calculations under compressive-strain conditions, we discuss position-dependent nucleation in 105 Ge pyramid on Si001, finding solid theoretical justification for the experimentally observed preferential nucleation at the top of Ge islands, followed by fast step flow.

Atomic-scale modeling of next-layer nucleation and step flow at the Ge(105) rebonded-step surface