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The Cl-passivated Si(111) surface is studied using density functional theory, in conjunction with the B3LYP functional and the cluster model. We compute the Si–Cl frequency and the Si–Cl bond energy for R 3 SiCl, and the abstraction barrier for the reaction R 3 SiCl+H→R 3 Si+HCl using the B3LYP approach. We calibrate the B3LYP bond energy and the abstraction barriers using...
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