Study of geometric structure, electronic state and stability of GanPm clusters

摘要

Geometric, electronic state and energy of GanP and GanP2 (n = 1-7) clusters have been investigated using the density functional theory (DFT). Structural optimization and frequency analysis are performed at the level B3LYP/6-31G*. We have obtained the ground state of GanP and GanP2 (n = 1-7) clusters. With increasing cluster size we find transitions from planar to spacial structures at n = 5. The strong P-P bond is favored over P-Ga in GanP2 (n = 1-7) clusters. Among different GanP and GanP2 (n = 1-7) clusters, Ga3P, Ga4P, GaP2, Ga2P2 and Ga4P2 are more stable. Their stability tends to reducing with the increase in the size of these clusters. © 2004 Elsevier B.V. All rights reserved.