Abstract The structures of Ga$_3$N, GaN$_3$, Ga$_3$N$_2$ and Ga$_2$N$_3$ clusters are studied using the full-potential linear-muffin-tin-orbital molecular dynamics (FP-LMTO MD) method. Four structures for Ga$_3$ N, five structures for GaN$_3$, nine structures for Ga$_3$N$_2$ and nine structures for Ga$_2$N$_3$ have been obtained. The most stable structures of these clusters are planar ones. A strong dominance of the N－-N bond over the Ga－-N and Ga－-Ga bonds appears to control the structural skeletons, supporting the previous result obtained by Kandalam and co-workers. The most stable structures of these small GaN clusters displayed semiconductor-like properties through the calculation of the HOMO－LUMO gaps.
Received: 01 August 2003
Revised: 13 October 2003
Accepted manuscript online:
PACS:
36.40.Mr
(Spectroscopy and geometrical structure of clusters)
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