We have studied the interaction between Si ad-dimers in the initial process of Si homoepitaxial growth on Si (0 0 1) surface by molecular dynamics simulations using the Stillinger-Weber potential. The interactions determine the formation of larger clusters from diffusing dimers. We show different pathways for the formation of multiple-dimer clusters and propose two new tetramer structures (T-BB and T-CC) formation by two diffusing dimers interacting. These tetramer structures have been found to be energetically stable with respect to isolated ad-dimers. Moreover, their local bonding configuration is very similar to the B-type step edge which is known to be the favored adsorption site for epitaxial growth. The proposed tetramers may play a crucial role as the nucleus of the new epitaxial layer on Si (0 0 1). (C) 2009 Elsevier B. V. All rights reserved.