Open AccessFirst principles study on structure and stability of small GanPm clusters
Author(s) -
Enling Li,
Yang Cheng-Jun,
Chen Gui-Can,
Xuewen Wang,
Ma De-Ming
Publication year - 2005
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.54.4117
Subject(s) - stability (learning theory) , cluster (spacecraft) , computer science , materials science , machine learning , programming language
Geometric structures, electronic states and energies of GanP and GanP2 (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 GanP and GanP2 (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 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 reduce with the increase of the number of total atoms.