Structure and reactivity of indium clusters inn (n≤10) : a DFT study

FORTUNATO, LEANDRO; RADIVOY, GABRIEL; DORN, VIVIANA

Basel

Simposio; ECSOC 21; 2017

ECSOC

Recently there has been great interest in the study of small metallic clusters because they are considered as a completely new area which can bridge the gap between isolated atoms and bulk matter. It has been observed that nanoparticulate systems affected their catalytic properties are, since increases its surface area and modifies their electronic properties. Experimentally it is very difficult to accurately determine the disposition of atoms in a nanoparticle system, however, accurate theoretical calculations could provide a reliable information about the geometrical and electronic structures of small clusters. There is a wide variety of DFT studies on metallic systems of few atoms,however there are no bibliographic references of indium nanoparticles.Indium nanoclusters have been experimentally studied keeping in view the importance of their physical and chemical properties. The former included: thermal stability, plastic compatibility and for their melting temperature as function of their size. Indium nanoclusters optical properties have been explored, for their applications in quantum devices and quantum dots.8 Besides, Indium nanoparticles have been applied as nanocatalizer in organic transformations. poner ref del RSC and references cited therein. In this work, we present a systematic theoretical study about indium neutral clusters up to 11 atoms. We explore the lowest-energy structures and investigate their geometric and electronic properties including vertical electron affinity (VEA), vertical ionization potential (VIP), highest-occupied and lowest-unoccupied molecular orbital (HOMO-LUMO) gap, second differences of cluster energies (∆2E) and spin density (SD), using the Gaussian 09 program, B3LYP and M06 functionals and Los Alamos pseudopotential and corresponding basis set (LANL2DZ).