%0 Journal Article
%T Structures and stabilities of VOxH2O (x= 1---5) clusters<br>VOxH2O (x= 1——-5)团簇的结构及稳定性研究
%A Jin Rong
%A Chen Xiao-Hong
%A <br>金蓉
%A 谌晓洪
%J 物理学报
%D 2012
%I 
%X The equilibrium geometries, vibrational frequencies of VOxH2O (x= 1---5) and interactions between H2O with VOx(x= 1---5) are studied by using the density functional theory B3LYP/DZP method. The results show that ground states for VOxH2O (x= 1---5) belong to C1 point group symmetry,their electronic state is 2A, and in ground state of VOxH2O (x= 1, 4, 5) water molecule H2O is dissociated; H2O molecule is absorbed easily in VOx(x= 1---5) and VOxH2O(x= 1---5) are formed; In VOxH2O(x=1---5), chemical activations of VOxH2O (x= 1, 4, 5) are lower than those of VOxH2O (x= 2, 3); the sequence of interaction strength between H2O and VOx(x= 1---5) is VO4H2O > VO5H2O > VOH2O > VO3H2O > VO2H2O; there is possibility that OH segment and H atom are dissociated easily from VOH2O and VO5H2O, respectively by visible light exposure. Criterion that H2O molecule is dissociated in VOxH2O(x= 1---5) is obtained by analyzing frequency spectrum.
%K density-functional theory
%K stable frame
%K ground state
%K stability<br>密度泛函理论
%K 稳定构型
%K 基态
%K 稳定性
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=78F360FC29C47911BEF358058AD667C2&yid=99E9153A83D4CB11&vid=1D0FA33DA02ABACD&iid=9CF7A0430CBB2DFD&sid=9DCCF77732E0C050&eid=B133B93BFEAEFD9B&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=28