Acta Photonica Sinica, Volume. 39, Issue 3, 470(2010)

Structures and Photoelectron Energy Spectroscopy about GanN3(n=1~8) Clusters

LI En-ling1, ZHU Hong1、*, LI Li-sha2, QI Wei1, LI Xiao-ping1, and WANG Jin-yu1
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  • 1[in Chinese]
  • 2[in Chinese]
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    The B3LYP method of Density Functional Theory(DFT) is used to optimize geometry configuration of GanN3(n=1~8) clusters at the level of 6-31G*.The bond properties,photoelectron energy spectroscopy and stability are calculated and analyzed,and the most stable structures are obtained finally.The results show that there is a transition from planar to spacial structures at n=5 with increasing cluster size,and N-N bonds are more stable.The strong Ga-N bonds play an important role in GanN3(n=6~8).Among the GanN3(n=1~8) clusters,Ga4N3,Ga7N3 are more stable; Average polarizabilities are increased as the n value increases.The vibrational frequencies of Ga-N bond are close to the peaks of the phonon vibration modes of the wurtzite structure GaN by analyzed the photoelectron energy spectroscopy.

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    LI En-ling, ZHU Hong, LI Li-sha, QI Wei, LI Xiao-ping, WANG Jin-yu. Structures and Photoelectron Energy Spectroscopy about GanN3(n=1~8) Clusters[J]. Acta Photonica Sinica, 2010, 39(3): 470

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    Paper Information

    Received: Jan. 1, 2009

    Accepted: --

    Published Online: May. 24, 2010

    The Author Email: Hong ZHU (zhuhongghy@163.com)

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