Bonding Analysis of Hydrogenated Lithium Clusters Using the Electron Localization Function

Abstract

The electron localization function (ELF) has been used to study the bonding characteristics of the hydrogenated lithium clusters. The analysis of the ELF clearly confirmed the hypothesis that each hydrogen atom added to the lithium cluster completely localizes one of the metallic valence electron of the cluster. Hence, the mixed clusters have a metallic part attached to a localized ionic subunit.

A theoretical study of alkali metal atomic clusters: From Lin to Csn (n = 2–8)

“…For the clusters with more atoms, one can observe that in all the cases where the geometry is the same the type of bond remains similar with the already explained reduction of the volumes. The ELF confirms for lithium clusters and generalize for the other metal alkaline clusters the proposed rule for bonding: the electron localize in interstitial cavities which are triangles and tetrahedral in the case of planar and three dimensional structures, respectively [57][58][59]. The bonds are of the two-electron-three-or four-center types.…”

Theoretical study of the adsorption of H on Sin clusters, (n=3–10)

“…Mañanes et al 23 have used the topology of the Fukui function and the atomic condensed Fukui function analysis to study the bonding and reactivity of H and Al 13 clusters. In a previous paper, 14 some of us have shown condensed Fukui functions for Li 4 and Si 4 clusters which are not related with atomic centers but with bonding regions, and the predictions are in good agreement with the results of Fuentealba et al 18 and Galvan et al 20 related to the reactivity of these clusters.…”

“…Fuentealba and Savin 18 have analyzed the bonding of hydrogen to lithium clusters using the electron localization function ͑ELF͒. 19 Galvan et al have studied the reactivity of Si 4 with a single atom ͑Si or Ga͒ 20 using the reactivity indices defined in the density-functional theory ͑DFT͒.…”

Binding energies of small lithium clusters: A comparison of different theoretical calculations

“…Theoretically, there is a large amount of computational results. Most of them are from ab initio calculations such as multireference configuration interaction (MRCI) [7], density functional theory (DFT) [8][9][10][11], and coupled-cluster (CCSD(T)) approaches [12,13] to determine binding energies and geometries of these clusters. It has been shown that electron correlation energy is essential to determine the cluster geometry configuration and stability.…”