Theoretical study on structures of small nonstoichiometric AlN clusters

Autor:	Bin Song, Pei-Lin Cao, Li Ling
Rok vydání:	2005
Předmět:	Crystallography Chemistry Binding energy Cluster (physics) Physical and Theoretical Chemistry Condensed Matter Physics Biochemistry
Zdroj:	Journal of Molecular Structure: THEOCHEM. 728:215-223
ISSN:	0166-1280
DOI:	10.1016/j.theochem.2005.05.026
Popis:	Using the full-potential linear-muffin-tin-orbital molecular-dynamics method, we have performed calculations on the structures of nonstoichoimetric AlxNy (x+y=6–9) clusters. The lowest energy structures of these clusters are obtained. The stabilities and bond trends are discussed. For N-rich cluster, the structure is dominated by N–N bonds. For Al-rich cluster, it appears that, to have a N bonded only to Al atoms, its coordination needs to be at least three. The binding energy of the cluster increases as the size of cluster composition increases. The HOMO–LUMO gaps of these clusters have been evaluated.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::bbe1957b5f03d559242c125aea0c47a6 https://doi.org/10.1016/j.theochem.2005.05.026 Zobrazit plný text záznamu Full Text from ScienceDirect