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Using a first-principles density functional approach, we investigate the chemisorption mechanism for the interaction of spherosiloxane (H[sub 8]Si[sub 8]O[sub 12]) clusters on Si(100). Our transition state studies reveal that the chemisorption pathway with the lowest activation barrier corresponds to attachment via Si-O bond cleavage across a surface dimer. Using the relaxed surface structure from this "cracked cluster" model, we calculate Si 2p core-level shifts, including core-hole relaxation effects, and show that the calculated values are in excellent agreement with the positions and intensities of all the experimentally observed core-level shifts. © 2000 American Institute of Physics. [ABSTRACT FROM AUTHOR]