Alfonso, Dominic R.Wu, Shi-YuJayanthi, Chakram S.Kaxiras, Efthimios2019-09-201999Alfonso, Dominic R., Shi-Yu Wu, Chakram S. Jayanthi, and Efthimios Kaxiras. 1999. “Linking Chemical Reactivity, Magic Numbers, and Local Electronic Properties of Clusters.” Physical Review B 59 (11): 7745–50. https://doi.org/10.1103/physrevb.59.7745.1098-01211550-235Xhttp://nrs.harvard.edu/urn-3:HUL.InstRepos:41384077The interplay of local energetics, local electron occupancies, and local density of states is the key to the understanding of chemical reactivity. We define local measures, within a nonorthogonal tight-binding scheme, which clearly and unambiguously determine these local properties for an aggregate of atoms, such as a solid or a cluster. Using these measures, we identify the electronic level mechanisms responsible for the chemical reactivity of dusters of different sizes. A clear and concise picture of why Si,, is chemically inert while Si-49A is reactive emerges from this analysis. A scheme for quantifying the dangling bonds is also presented in this work. [S0163-1829(99)01511-8].en-USJournal Article2019-09-2010.1103/PhysRevB.59.7745