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We report a first attempt, using AM1, to model the thermal reaction of 1,2- and 1,4-dibromobenzene with a Si(111)-7×7 surface, a reaction recently studied experimentally by scanning tunneling microscopy (STM) [S. Dobrin et al., Surf. Sci. 561 (2004) 11]. As postulated on the basis of the experimental findings, two generalizable types of reaction pathways are found to be open. The indirect, ‘Parent-mediated’,...
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