Chemisorption and the properties of metal clusters |
| |
| Authors: | Charles W Bauschlicher Charles F Bender Henry F Schaefer Paul S Bagus |
| |
| Institution: | Department of Chemistry and Materials and Molecular Research Division, Lawrence Berkeley Laboratory, University of California, Berkeley, California 94720, USA;IBM Research Laboratory, Monterey and Cottle Roads, San Jose, California 95193, USA |
| |
| 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 Be10. In the present paper, this work has been extended in two directions. First, two distint Be13 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. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
