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- W2028992041 abstract "Abstract Results of the semi-empirical charge sensitivity (CS) analysis are reported for model (n-Niq) clusters and R(n-Ni)CO chemisorption systems; q = 0, 1 +; 2 +; n = 9–189. One-to nine-layer clusters are investigated, and the convergence of calculated CSs with increasing n as well as the effect of various structural and electronic defects on CSs are examined. The reported CSs include both the atoms-in-molecules (AIM) and the normal (decoupled) mode hardnesses, Fukui function indices and related quantities for the global equilibrium electron distribution. The hardnesses corresponding to various partitionings of R = (X|Y) into two (closed) complementary subsystems are also given. A new reactivity criterion for the charge-transfer (CT) processes is proposed in the normal representation: wα = (−6N/−6Qα)(∂Qα/∂N) φ α ƒ α, representing the relative αth mode contribution to the CT energy; here N is the number of electrons and Qα denotes the αth mode population. It is shown to provide the most selective index, exhibiting appreciable (positive, Σαwα = 1) values only for a very few modes among all symmetric (S) modes participating in the CT. A less selective criterion follows from the mode Fukui function index, ƒ α, distributed throughout most of the S modes. The AIM Fukui function, ƒ i=∂Ni/∂Ni where Ni is the ith AIM population, provides nonselective reactivity criterion, with comparable ƒi values distributed among most of the constituent atoms. Finally, shapes of energetically most important normal modes and the patterns of the {ƒi} distribution are compared for different structures of a metal cluster, and their possible implications for the catalytic activity are commented upon." @default.
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- W2028992041 date "1991-09-01" @default.
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- W2028992041 title "Charge sensitivities of catalytic clusters: Model (n-Ni) and (n-Ni)CO systems" @default.
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- W2028992041 doi "https://doi.org/10.1016/0304-5102(91)80070-j" @default.
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