Local Density Models for Bare and Ligated Transition Metal Clusters
Transition metals exhibit interesting and technically useful chemical interactions both among themselves and with other atoms. Their high strength and corrosion resistance makes them essential structural materials, and their chemical reactivity and selectivity give them a central role as catalytic promoters of reactions. These special properties are popularly associated with the presence of a semilocalized, partially occupied nd electronic configuration. However, the nature of the metal-metal bond, and the precise character of electronic interactions associated with cohesion and bonding in the transition metals (TM) has not yet been fully elucidated. In particular, the properties of TM surfaces and small particles (which are essentially all surface) are at present very poorly understood. There are, of course, large scale experimental and theoretical efforts underway to understand and control electronic properties of these materials.
KeywordsPlatinum Atom Occupied Level Valence Bond Theory Uniform Electron Gas12 Binding Energy Curve
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- 4.D.E. Ellis and B. Delley, “Local Density Approximations” in “Quantum Chemistry and Solid State Physics”, ed. by J.P. Dahl and J. Avery Plenum, NY (1984).Google Scholar
- 11.S.K. Gupta, B.M. Nappi, and K.A. Gingerich, Ame. Chem. Soc. Inorg. Chem. 22:996 (1981).Google Scholar
- 13.D.E. Ellis and H.P. Cheng, manuscript in preparation.Google Scholar
- 17b.D.E. Ellis, in Actinides in Perspective, ed. by N.M. Edelstein, Pergamon, NY (1982)Google Scholar
- 17d.D.E. Ellis in Handbook on the Physics and Chemistry of the Actinides, ed. by A.J. Freeman and G.H. Lander, North Holland, Amsterdam (1985).Google Scholar