中国物理B ›› 2004, Vol. 13 ›› Issue (4): 489-496.doi: 10.1088/1009-1963/13/4/013

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Theoretical study on structures of Ga3N, GaN3, Ga3N2 and Ga2N3 clusters

宋斌, 凌俐, 曹培林   

  1. Department of Physics and State Key Laboratory of Silicon Materials, Zhejiang University, Hangzhou 310027, China
  • 收稿日期:2003-08-01 修回日期:2003-10-13 出版日期:2004-04-22 发布日期:2004-04-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No 10174062).

Theoretical study on structures of Ga3N, GaN3, Ga3N2 and Ga2N3 clusters

Song Bin (宋斌), Ling Li (凌俐), Cao Pei-Lin (曹培林)   

  1. Department of Physics and State Key Laboratory of Silicon Materials, Zhejiang University, Hangzhou 310027, China
  • Received:2003-08-01 Revised:2003-10-13 Online:2004-04-22 Published:2004-04-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No 10174062).

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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.

关键词: FP-LMTO MD method, GaN clusters, geometrical and electronic structures

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.

Key words: FP-LMTO MD method, GaN clusters, geometrical and electronic structures

中图分类号:  (Spectroscopy and geometrical structure of clusters)

  • 36.40.Mr
36.40.Cg (Electronic and magnetic properties of clusters) 33.15.Bh (General molecular conformation and symmetry; stereochemistry) 33.15.Dj (Interatomic distances and angles) 34.20.Gj (Intermolecular and atom-molecule potentials and forces)