Empirical-potential study of the dissociative chemisorption of Si2H6 on the Si(001)2x1 surface

Molecular dynamics simulations and potential energy calculations have been performed to investigate the dissociative chemisorption of disilane (Si2H6) on the Si(001)2x1 surface. These calculations have been carried out using the extended Brenner (XB) empirical potential. The minimum energy atomic co nfigurations for SiH3, SiH2, and H-Si-Si-H (Si2H2) species chemisorbed on t he Si(001)2x1 surface have been determined. The chemisorption of SiH3 radic als has been observed to occur predominantly at the dangling bond sites of the Si(001) surface. The most stable SiH2 configurations are found to be th e on-dimer and intrarow structures. Seven different Si2H2 chemisorption str uctures have been investigated and the on-dimer-B structure found to be the most energetically favorable. These theoretically predicted structures are discussed in the light of recent experimental studies. Comparison of the r esults of these XB potential energy calculations with all-electron ab initi o cluster calculations has also been mode for a number of these different c hemisorption structures.