Open AccessStructures and stabilities of VOxH2O (x= 15) clusters
Author(s) -
金蓉,
谌晓洪
Publication year - 2012
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.61.093103
Subject(s) - molecule , density functional theory , ground state , atom (system on chip) , atomic physics , materials science , physics , molecular physics , electronic structure , crystallography , condensed matter physics , chemistry , quantum mechanics , computer science , embedded system
The equilibrium geometries, vibrational frequencies of VOxH2O (x= 15) and interactions between H2O with VOx(x= 15) are studied by using the density functional theory B3LYP/DZP method. The results show that ground states for VOxH2O (x= 15) 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= 15) and VOxH2O(x= 15) are formed; In VOxH2O(x=15), 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= 15) 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= 15) is obtained by analyzing frequency spectrum.