Open AccessStudy of structure and stability of GanN－m anions
Author(s) -
Enling Li,
Xuewen Wang,
Chen Gui-Can,
Hong Ma,
Ying Xue
Publication year - 2006
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.55.2249
Subject(s) - cluster (spacecraft) , stability (learning theory) , density functional theory , materials science , computational chemistry , chemistry , computer science , machine learning , programming language
Structures and stability of GanN-(n=2—8) and GanN-2 (n=1—7) anionic clusters have been studied using the density functional theory (DFT). Structural optimization and frequency analysis were carried out at the B3LYP/6-31G* level. All ground states of GanN-(n=2—8) and GanN-2 (n=1—7) clusters have been obtained. Our calculations reveal that there exists a transition from planar to spacial structures at the total number of the atoms being 5 with increasing cluster size. Among different GanN-(n=2—8) and GanN-2 (n=1—7) anionic clusters, Ga4N- Ga6N-, Ga4N-2 and Ga5N-2 are more stable.