中国物理B ›› 2004, Vol. 13 ›› Issue (4): 489-496.doi: 10.1088/1009-1963/13/4/013
宋斌, 凌俐, 曹培林
Song Bin (宋斌), Ling Li (凌俐), Cao Pei-Lin (曹培林)
摘要: The structures of Ga_3N, GaN_3, Ga_3N_2 and Ga_2N_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_3N_2 and nine structures for Ga_2N_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.
中图分类号: (Spectroscopy and geometrical structure of clusters)