First principles study on structure and stability of small Ga n P m clusters

Geometric structures, electronic states and energies of Ga n P and Ga n P 2 (n= 1—7) clusters have been studied using the density functional theory. Structural optimization and frequency analysis were carried out at the B3LYP/6-31G * level.All ground states of Ga n P and Ga n P 2 (n=1—7) clusters have been obtained.Our calculations reveal that there exists a transition from planar to spacial structures at n=5 with increasing cluster size. The strong P-P bond is favored over P-Ga in Ga n P 2 (n=1—7) clusters. Among different Ga nP and Ga n P 2 (n=1—7) clusters, Ga 3 P,Ga 4 P, GaP 2 , Ga 2 P 2 and Ga 4 P 2 are more stable. Their stability tends to reduce with the increase of the number of total atoms.