• Acta Optica Sinica
  • Vol. 29, Issue 12, 3248 (2009)
Li Enling1、*, Ma Deming1, Liu Mancang1, and Wang Xuewen2
Author Affiliations
  • 1[in Chinese]
  • 2[in Chinese]
  • show less
    DOI: 10.3788/aos20092912.3248 Cite this Article Set citation alerts
    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 Copy Citation Text show less

    Abstract

    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.
    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
    Download Citation