Metallic evolution of small magnesium clusters

Abstract

Structural and electronic properties of small magnesium clusters (N ≤ 13) are studied using a first-principles simulation method in conjunction with the density functional theory and generalized gradient correction approximation for the exchange-correlation energy functional. It is observed that the onset of metallization of magnesium clusters is hard to assign since both the s-p hybridization and the energy gap between the valence and conduction bands do not evolve rapidly towards the known bulk properties. Instead these quantities show a slow and nonmonotonic evolution.PACS. 36.40.Cg Electronic and magnetic properties of clusters -36.40.Mr Spectroscopy and geometrical structure of clusters -71.24.+q Electronic structure of clusters and nanoparticles

Probing the structural evolution and electronic properties of divalent metal Be2Mgn clusters from small to medium-size

“…Note that the Jellium model has been most successful for explaning the magic number of the simple alkali metal clusters, even for confirming the magic number of the noble metal Au n clusters. For Mg n clusters, the ab initio calculations indicate the magic number N = 4, 10, and 20 for small sized clusters 30,[39][40][41] , which is in agreement with simple Jellium model. However, the finding of new experiment reveals the most intensive peaks in the mass spectra at N = 5, 10, 15, 18, and 20 31 .…”

“…1. Note that the isomers of Mg n reported by earlier works 29,30,[36][37][38][39][40][41] are reproduced by utilizing CALYPSO structural searching method. The most stable structures of the Mg n clusters obtained in our searches are consistent with previous results.…”

First principles electron-correlated calculations of optical absorption in magnesium clusters

“…1(f)), corresponding to T d point group symmetry, which, henceforth, we refer to as a pyramid. We computed the optimized bond length to be 3.22Å, which agrees well with the previously reported values for this structure 3.09Å [1], 3.33Å [24], 3.18Å [6], 3.31Å [7], and 3.32Å [8]. The rhombus isomer (cf.…”

“…There have been a large number of studies of equilibrium geometries and electronic structure of small magnesium clusters [1][2][3][4][5][6][7][8]. Andrey et al [2] studied the evolution Leszczynski investigated the nature of binding in the magnesium trimer at MP4 level [8].…”

Electronic characterization and reactivity of bimetallic clusters of the Ti(Mg)n type for hydrogen storage applications

“…The initial geometries of the clusters before optimization were based on the symmetry and geometry data of Mg and bimetallic clusters published in the literature [33][34][35], then a set of different structures with different geometries and different full point symmetry group were generated for each cluster size. The structures of each cluster size were fully optimized using the hybrid density functional theory (DFT) with the functional B3PW91 and the pseudopotential Lanl2dz basic set, all calculations were performed using the software Gaussian 03 [36].…”