DFT Calculations of Structure and Properties of Asymmetric Clusters (HClInN3)n (n=1-6)

In order to find single-source precursors of InN material, the structures and properties of small asymmetric clusters (HClInN3)(n) (n = 1-6) are studied by means of the density functional theory. The frameworks of clusters (HClInN3)(n) (n = 2-6) prefer to be 2n-membered ring with alternating indium and alpha-nitrogen atoms. The uncorrected binding energies (E-b), corrected binding energies (Eb-c) and average corrected binding energies (Eb-c-ave) all reveal that all of asymmetric clusters (HClInN3)(n) (n = 1-6) can continue to gain energy upon increasing the cluster size n. The relationship between HOMO-LUMO energy gap (E-gap) and cluster size n is discussed. Thermodynamic properties are linearly correlated with the cluster size n as well as with the temperature. According to the calculated Gibbs free energies, the formation of the clusters (HClInN3)(n) (n = 2-6) from the monomer is thermodynamically favorable below 700 K.