We present a detailed structural analysis for small Tin (n = 2-15) clusters based on ab initio quantum mechanical calculations of their binding energies, frontier orbital gaps, and second energy derivatives. Local density approximation calculations revealed that while the smaller clusters (n < or = 8) prefer hexagonal atomic arrays with bulklike crystal symmetry, the bigger clusters prefer pentagonal atomic arrays. From the stability criteria of the magic number clusters we could identify three magic number clusters Ti7, Ti13, and Ti15. While the most stable configuration of Ti7 is a decahedral bipyramid induced by tetrahedral atomic arrays, the most stable configuration of Ti13 is an icosahedron. The other stable cluster Ti15 takes a closed-shell icosahedron-like configuration with both pentagonal and hexagonal symmetries. The stability of the Tin clusters strongly depends on their geometries and charge states. The HOMO-LUMO gap of the Tin clusters approaches its bulk value for n > 8. While there is not much difference between the HOMO and LUMO isosurface charge distributions for the Ti7 and Ti13 clusters in their most stable configurations, they are very different in the case of Ti15. Such a distinct charge distribution in Ti15 indicates its singular chemical selectivity over the other two magic number clusters.

Results about stability, electronic structure and characteristic electronic properties are reported for cluster structures based on icosahedra structure with a composition of Ti12X (X = Li to Xe) within the generalized gradient approximation of the density functional theory. It is demonstrated that several elements allow an improvement on the stability of Ti13 by a doping process where the central atoms is substituted. C, Si, P, Co, Ge, Ru and Te lead to the largest gain in energy, while the HOMO-LUMO maximum gap distinguishes to just C, Si, P and Te as the most probable to be found in experimental samples. The analysis included physicochemical study of the most stable clusters to predict chemical affinity and new properties. Results reported here are in agreement with partial studies of Ti12X but because of the considered elements, a new scope is open of possible application mainly in the fields as sensors, catalysis and medicine, where the chemical selectivity is an important parameter.

Results about stability, electronic structure and characteristic electronic properties are reported for cluster structures based on icosahedra structure with a composition of Ti12X (X = Li to Xe) within the generalized gradient approximation of the density functional theory. It is demonstrated that several elements allow an improvement on the stability of Ti13 by a doping process where the central atoms is substituted. C, Si, P, Co, Ge, Ru and Te lead to the largest gain in energy, while the HOMO-LUMO maximum gap distinguishes to just C, Si, P and Te as the most probable to be found in experimental samples. The analysis included physicochemical study of the most stable clusters to predict chemical affinity and new properties. Results reported here are in agreement with partial studies of Ti12X but because of the considered elements, a new scope is open of possible application mainly in the fields as sensors, catalysis and medicine, where the chemical selectivity is an important parameter.