Acta Optica Sinica, Volume. 29, Issue 12, 3248(2009)

Research on Structure and Vibrational Frequency of GaN Neutral and Ion Clusters

Li Enling1、*, Ma Deming1, Liu Mancang1, and Wang Xuewen2
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  • 1[in Chinese]
  • 2[in Chinese]
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    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.

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    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

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    Paper Information

    Category: Atomic and Molecular Physics

    Received: Dec. 8, 2008

    Accepted: --

    Published Online: Dec. 23, 2009

    The Author Email: Enling Li (lienling@xaut.edu.cn)

    DOI:10.3788/aos20092912.3248

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