Structural and bonding properties of small TiGe_n⁻ (n = 2–6) clusters: photoelectron spectroscopy and density functional calculations

Abstract

The structures of small TiGen− clusters can be considered as Ti-substituted Gen+1 or Ti-capped Gen clusters.

Structural and Magnetic Properties of CoGen− (n=2–11) Clusters: Photoelectron Spectroscopy and Density Functional Calculations

“…Overall, the most stable structures of the small anionic and neutral CoGe n clusters, with n = 2-6, can be considered as a cobalt atom substituting one of the germanium atoms in the corresponding Ge n + 1 clusters, which are similar to the structures of the small TiGe n À clusters that we investigated previously. [38] The dominant structures of the CoGe n À/0 clusters detected in our experiments are exohedral structures for clusters with n 7. At n = 8, the cobalt atom is half-encapsulated by a boat-shaped Ge 8 framework, and the cobalt atom is encapsulated into the Ge n cage at n = 9-11.…”

“…[38] The dominant structures of the CoGe n À/0 clusters detected in our experiments are exohedral structures for clusters with n 7. At n = 8, the cobalt atom is half-encapsulated by a boat-shaped Ge 8 framework, and the cobalt atom is encapsulated into the Ge n cage at n = 9-11.…”

Photoelectron spectroscopy and density functional calculations of AgSin− (n = 3–12) clusters

“…Previously, we have investigated the structural, electronic and magnetic properties of small size TiGe n − (n=2−6) clusters using anion photoelectron spectroscopy and DFT calculations [14]. The results displayed that the most stable structures of these small clusters can be considered as a Ti atom substituting one of the Ge atoms in the corresponding Ge n+1 cluster or a Ti atom capping a Ge n cluster, and the Ti atom is inclined to interact with more Ge atoms.…”

Energetic degeneracy and electronic structures of germanium trimers doped with titanium

“…In doing so, dozens of metal doped germanium materials were studied either experimentally or theoretically. [8][9][10][11][12][13][14][15][16][17][18][19] Once the new materials are synthesized, several experimental techniques can be used to characterize these new materials. Anion photoelectron (PE) spectroscopy is one of frequently used techniques for materials in the form of clusters.…”

“…On the basis of detachment energies and cluster sizes, quantum chemical computations are performed subsequently to identify geometries, electronic structures, and related properties of obtained clusters. [11][12][13][14]16,18,19 Multiconfigurational or strongly correlated characters are inherent in systems containing transition metals and their excited states, and therefore have strong effects on energetic properties of systems. 20 For pure germanium clusters and their metal doped ones, energetic degeneracy and multiconfigurational features were found to significantly contribute to the potential energy surfaces of corresponding clusters.…”