Acta Optica Sinica, Volume. 29, Issue 12, 3248(2009)
Research on Structure and Vibrational Frequency of GaN Neutral and Ion Clusters
The method of B3LYP/ 6-31G* in density functional theory (DFT) was used to optimize the geometrical configuration and study the vibrational frequency of GaNm(m=2-7) and Ga2Nm(m=3-6) neutral and ion clusters. The structures and stability magic number regularity of the clusters were obtained,all structures of these clusters are plane. The vibrational frequency of N-N band of nitrogen-rich GaN clusters is 2200 cm-1. There is N2 or N3 unit in the structures of all cluster,and the length of two N-N bonds of N3 of all clusters are equal mainly. The band gap range of nitrogen-rich GaN ion clusters is broader than nitrogen-rich GaN neutral clusters.
Get Citation
Copy Citation Text
Li Enling, Ma Deming, Liu Mancang, Wang Xuewen. Research on Structure and Vibrational Frequency of GaN Neutral and Ion Clusters[J]. Acta Optica Sinica, 2009, 29(12): 3248
Category: Atomic and Molecular Physics
Received: Dec. 8, 2008
Accepted: --
Published Online: Dec. 23, 2009
The Author Email: Enling Li (lienling@xaut.edu.cn)