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

FORTUNATO, LEANDRO; DORN, VIVIANA; RADIVOY, GABRIEL

Basilea

Simposio; ECSOC 21; 2017

We present a systematic theoretical study about Inn clusters with n=1-10. We explore the lowest-energy structures and investigate their geometric and electronic properties including electronic affinity (EA), ionization potential (IP), HOMO-LUMO gap and spin density (SD) using the DFT method with the B3LYP and M06 functionals, and LANL2DZ. As a measure of the complexs relative stability, we calculate the bond energy (Eb) and we observe that increases together with the size of the cluster (up to n=7) and then remains constant at 1.27 eV/atom. Besides, the same lowest-energy structures are obtained with B3LYP and M06, except for In3 and In5.The analysis of EA and IP is reliable with previous DFT results for other metals and calculations using B3LYP present better results according to the bibliography. The HOMO-LUMO gap exhibit odd-even oscillations. For both functionals are observed similar behaviors up to n=6. For n>6, with M06, maximums in even-clusters are obtained. Regardless the functional chosen, the ∆2E it?s higher for In3 and In8, indicating that this clusters are the most stable. Finally the SD is strongly dependent on the shape and size of the cluster: small changes in the structure, cause large changes in the SD and when the number of atoms increases, the reactivity decreases because the spin is scattered over a larger surface.