Reactions of disilane with the deuterium-terminated Ge(100) 2×1 surface

Underwood, Grant; Ballast, Lynette K.; Campion, Alan

doi:10.1016/j.susc.2008.03.028

Cited by 1 publication

(1 citation statement)

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“…Interest in the substituted silylene addition and elimination reactions of silicon hydrides extends beyond Si-H systems to hybrid silicones, [27] chlorosilicon hydrides, [28][29][30][31] Si-C hydrides, [32][33][34][35][36] and Si-Ge heterostructures. [37][38][39] Nonetheless, detailed exploration of substituted silylene addition has not been extended beyond silylsilylene, and it is precisely this information that is necessary to describe cluster growth kinetics.…”

Section: Introductionmentioning

confidence: 99%

Kinetics of Substituted Silylene Addition and Elimination in Silicon Nanocluster Growth Captured by Group Additivity

et al. 2010

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Accurate rate coefficients for 40 bimolecular substituted silylene addition reactions for silicon hydrides containing up to nine silicon atoms are calculated using the G3//B3LYP method. The overall reactions exhibit two steps: the reactants first meet to form an adduct, which then converts into a saturated silicon hydride. Values for the single-event Arrhenius pre-exponential factor, A, and the activation energy, E(a), are calculated from the G3//B3LYP rate coefficients corrected for internal rotations, and a group additivity scheme is developed to predict A and E(a). The values predicted by group additivity are more accurate than structure-reactivity relationships currently used in the literature, which rely on representative A values and the Evans-Polanyi correlation. The structural factors that have the most pronounced effect on A and E(a) are considered, and the presence of rings is shown to influence these values strongly.

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