Electronic properties for small tin clusters Sn_n (n ≤ 20) from density functional theory and the convergence toward the solid state

Abstract

Global minimum structures of neutral tin clusters with up to 20 atoms obtained recently from genetic algorithm simulations within a density-functional approach (Schäfer et al., J Phys Chem A 2008, 112, 12312) were used to evaluate the corresponding electronic properties. The evolution of these properties with increasing cluster size is discussed in detail and compared with the lighter silicon and germanium clusters. We also discuss the extrapolation of these properties to the bulk limit.

A Study of SnnAl Clusters by Density Functional Theory: Comparison with Their Anions and Cations

“…Using a combination of density functional theory (DFT) and three different experimental methods, Oger et al found that is a slightly distorted hollow icosahedron, whereas to are prolate structures. The even‐numbered clusters are more stable than odd‐numbered ones by analyzing the second differences in cluster energies of Sn n clusters ( n ≤ 20) . Sn 7 and Sn 10 clusters possessed higher IP values that corroborated the magic nature of these clusters as found in the mass abundance spectra and photoionization experiments …”

“…For Sn 8 Al ±1 , the symmetry types of lowest energy structures are both C s , but their structures differ from Sn 8 Al. The ground‐state isomer of Sn 9 Al with C 2v symmetry is found to be identical to that of Sn 10 and is 0.18, 0.88, and 1.41 eV lower in energy than 9b, 9c, and 9d, respectively. The most stable Sn 9 Al − is also different from Sn 9 Al, whereas the lowest energy Sn 9 Al + agrees with Sn 9 Al.…”

“…The ionization potentials (IPs) of Ge n and Sn n clusters ( n < 11) exhibited the similar size dependence to those of Si n clusters, which revealed that the geometrical and electronical structures of Ge n , Sn n , and Si n clusters resembled. Therefore, the properties of tin cluster have become a potential research direction with massive studies having been done to discover its geometries, electronic properties, and magnetic properties . Using a combination of density functional theory (DFT) and three different experimental methods, Oger et al found that is a slightly distorted hollow icosahedron, whereas to are prolate structures.…”

<strong>STRUCTURE AND REACTIVITY OF INDIUM CLUSTERS In_n(n&le;10) : A DFT STUDY</strong><em></em>

“…13 Assadollahzadeh and co-workers have shown that most even-numbered clusters are more stables than odd-sized ones, except for Sn 8 and Sn 12 systems. They propose that low stability of Sn 8 is due to geometric effects.…”

DFT Study on the Structures and Stability of BenSnn (n=1 – 5) and Be2nSnn (n=1 – 4) Clusters.

“…The growing interest in the design of new nanomaterials drives the need to understand the growth behavior, chemical bonds and geometries of clusters in this group. A number of experimental and theoretical studies have been published for neutral and charged clusters . Among the elements of its group, tin presents the unique feature that exhibits both, covalent and metallic character in bulk phase .…”