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

详细

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 α-nitrogen atoms. The uncorrected binding energies (E_b), corrected binding energies (E_b-c) and average corrected binding energies (E_b-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.