Acta Photonica Sinica, Volume. 39, Issue 3, 470(2010)
Structures and Photoelectron Energy Spectroscopy about GanN3(n=1~8) Clusters
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
Received: Jan. 1, 2009
Accepted: --
Published Online: May. 24, 2010
The Author Email: Hong ZHU (zhuhongghy@163.com)
CSTR:32186.14.