Study of structure and stability of GanN－m anions | Zendy

Enling Li | Zendy; Wang Xue-wen | Zendy; Chen Gui-Can | Zendy; Hong Ma | Zendy; Ying Xue | Zendy

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Study of structure and stability of GanN－m anions

Author(s) -

Enling Li,

Wang Xue-wen,

Chen Gui-Can,

Hong Ma,

Ying Xue

Publication year - 2006

Publication title -

acta physica sinica

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.

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