Abstract The structures of GaN, GaN, GaN and GaN clusters are studied using the full-potential linear-muffin-tin-orbital molecular dynamics (FP-LMTO MD) method. Four structures for Ga N, five structures for GaN, nine structures for GaN and nine structures for GaN 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.
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