Stability and Physicochemical Principles for Icosahedral Ti₁₂X (X = Li to Xe) Clusters: A DFT Study

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.