Abstract
In an earlier [C.W. Bauschlicher, D.H. Liskow, C.F. Bender and H.F. Schaefer, J. Chem. Phys. 62 (1975) 4815] we reported model studies of the chemisorption of atomic hydrogen on the (0001) surface of metallic beryllium. Four distinct sites for chemisorption were considered and the surface was modeled by clusters as large as Be 10. In the present paper, this work has been extended in two directions. First, two distint Be 13 clusters have been studied in an analogous manner. Second, the predicted chemisorption characteristics have been correlated with several properties of the isolated metal clusters. Metal cluster properties investigated include the ionization potential, cohesive energy, and singlet—triplet separation. The various sites for chemisorption are compared and electronic structure considerations discussed.
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