About cookies on this site Our websites require some cookies to function properly (required). In addition, other cookies may be used with your consent to analyze site usage, improve the user experience and for advertising. For more information, please review your options. By visiting our website, you agree to our processing of information as described in IBM’sprivacy statement. To provide a smooth navigation, your cookie preferences will be shared across the IBM web domains listed here.
Publication
Surface Science
Paper
Cluster properties: AB initio theoretical studies of alkali and alkaline-earth clusters
Abstract
The results of ab initio molecular-orbital calculations for Li, Be, Mg, and Ca clusters are presented. The wavefunctions are analyzed to explain trends in cluster properties with respect to cluster size, and two important general features are identified. For the alkaline earths, s → p hybridization is closely correlated to cluster stability. The coordination of an atom is also shown to be important for the equilibrium bond distance and for initial-state core-level binding-energy shifts. © 1985.