Structures and properties of (H₂GaN₃)_n (n = 1–4) clusters: A DFT study

Abstract

ABSTRACT:Computations on the systems of (H 2 GaN 3 ) n (n ϭ 1-4) are performed using the density functional theory (DFT)/B3LYP method with different basis sets. (H 2 GaN 3 ) 2 possessing D 2h symmetry is found to exhibit the planar Ga 2 N 2 ring structure. (H 2 GaN 3 ) 3 involving a six-membered Ga 3 N 3 ring is found to exhibit two minima with very similar binding energies (ca. Ϫ235 ϳ Ϫ231 kJ ⅐ mol Ϫ1 ). One minimum is the newly found boat-like conformation possessing C s symmetry. Another minimum possessing C 3v symmetry is the chair-like conformation. (H 2 GaN 3 ) 4 occurs in several structures with Ga 4 N 4 eight-membered ring structures that correspond to minima with slight energy differences among them. The structural changes of the clusters are large compared with the monomer. Frequency calculations are carried out on each optimized structure, and their infrared (IR) spectra are discussed. Thermodynamic properties demonstrate that the systems of H 2 GaN 3 occur at dimertrimer-tetramer equilibrium, and the trimer is the main component.

Density Functional Theory Study on (Cl2GaN3)n(n=1–4) Clusters

“…A good alternative to investigate the large variety of potential precursors is offered by theoretical computations. Here, motivated by and based on previous studies on the clusters (H 2 GaN 3 ) n (n＝1-4), 12,13,18 (MYR 2 ) n (M＝B, Al, Ga; Y＝N, P, As; R＝H, CH 3 ; n＝1, 2), 19 and (MYH 2 ) 4 (M＝B, Al, Ga; Y＝N, P, As), 20 we performed density functional theory (DFT) investigations on the halogen gallium azides (Cl 2 GaN 3 ) n (n＝1-4) clusters. The thermodynamic properties for (Cl 2 GaN 3 ) n (n＝1-4) clusters are expected to provide useful information for the molecular design of novel gallium azides.…”