%0 Journal Article
%T Structures and Photoelectron Energy Spectroscopy about Ga_nN_3(n=1～8) Clusters<br>Ga_nN_3(n=1～8)团簇几何结构及光电子能谱的研究
%A LI En-ling
%A ZHU Hong
%A LI Li-sha
%A QI Wei
%A LI Xiao-ping
%A WANG Jin-yu
%A <br>李恩玲
%A 朱红
%A 李莉莎
%A 祁伟
%A 李小平
%A 王进宇
%J 光子学报
%D 2010
%I 
%X 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,Ga7N3are 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.
%K Clusters
%K Density Functional Theory(DFT)
%K Geometry structures
%K Photoelectron energy spectroscopy
%K Stability<br>团簇
%K 密度泛函理论
%K 几何结构
%K 光电子能谱
%K 稳定性简体
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=9F6139E34DAA109F9C104697BF49FC39&aid=29BA8FD8AAC1E895C5DAB145CE80B022&yid=140ECF96957D60B2&vid=7C3A4C1EE6A45749&iid=38B194292C032A66&sid=47F7649551A37CFC&eid=DA4893B5F9885621&journal_id=1004-4213&journal_name=光子学报&referenced_num=1&reference_num=16