A Systematic Search for Structures and Stabilities of Asymmetric Clusters (HfInN3) n (n = 1-6)

Abstract

In order to find single source precursors (SSP), the structures, relative stabilities, and IR spectra of small asymmetric clusters (HFInN3) n (n = 1–6) are systematically investigated by means of the density functional theory at the B3LYP level. The obtained geometries show that the frameworks of clusters (HFInN3) n (n = 2–6) prefer to be 2n-membered ring with alternating indium and α-nitrogen atoms. The averaged binding energies reveal that all of asymmetric clusters (HFInN3) n (n = 1–6) can continue to gain energy as the cluster size n increasing. The second-order difference of energy (Δ2E) and the HOMO-LUMO energy gap (Egap) as a function of the cluster size n both exhibit a pronounced even-odd alternation phenomenon. The influences of cluster size n and temperature T on the thermodynamic properties of clusters are discussed. Judged by enthalpies and Gibbs free energies, the formations of the most stable clusters (HFInN3) n (n = 2–6) from the monomer are thermodynamically favorable in the range of 200–800 K.