Ionization energies of aluminum-cesium bimetallic clusters (Al Cs )

Chemical properties of mass-selected coinage metal cluster anions: towards obtaining molecular-level understanding of nanocatalysis

“…., which has been also experimentally confirmed. The electron shell model is valid not only for homonuclear clusters, but also for alloy clusters, such as Au n Cs m clusters [94][95][96][97][98][99][100]. Our result in Fig.…”

Electronic structure and thermochemical properties of silicon‐doped lithium clusters LinSi0/+, n = 1–8: New insights on their stability

“…It is interesting to note that the structure 7n.1 (C s , 2 A 0 ) in which one Li atom is capped on one of the triangular faces of Li 6 Si (6n.1) is the lowest lying isomer for Li 7 Si. Its C 3v counterpart 7n.4 (C 3v , 2 A 1 ) turns out to be a transition state with one imaginary frequency.…”

“…Of the latter, the phenomenological shell model (PSM) that was originally proposed by de Heer and coworkers in 1984 [1] has been proved to be an effective model to account for the electronic structure and stability pattern of simple metal clusters. [2][3][4] In the framework of PSM, the valence electrons are assumed to be freely itinerant in a simple mean-field potential that is formed by the nuclei of atoms. Accordingly, a higher stability of a metal cluster is achieved if its electronic shell or subshells are closed, and the number of valence electrons corresponds to a shell closing such as 2 (1S 2 ), 8 (1S 2 1P 6 ), 20 (1S 2 1P 6 1D 10 2S 2 ), and so forth, that are called the magic numbers.…”

The high stability of boron-doped lithium clusters Li5B, Li6B+/− and Li7B: A case of the phenomenological shell model

“…It has been well-known that addition of impurities leads to fundamental changes in the geometry, electronic structure, energetic properties and thermodynamic stability of the doped clusters as compared to the bare host. The phenomenological shell model (PSM) which was proposed by Knight et al [4], has proved to be an effective tool to interpret the variation with size of the properties of metal clusters [5][6][7]. In the framework of this model, the valence electrons are assumed to freely itinerant in a simple mean-field potential that is formed by the nuclei of atoms.…”