高等学校化学学报2011，Vol.32Issue(11)：2613-2617,5.
二缺位γ-Keggin型多金属氧酸盐电子性质的密度泛函理论研究
Density Functional Theory Studies on the Electronic Properties of Dilacunary γ-Keggin Polyoxometalate Anions
摘要
Abstract
The geometrical structures and electronic properties of dilacunary γ-Keggin polyanions [γ-Xn+W10O36](12-n)(X = AlⅢ, SiⅣ, PⅤ , SⅥ , GaⅢ , GeⅣ , AsⅤ , SeⅥ) were investigated via density func tional theory ( DFT) methods. The results show that the bond lengths between central tetrahedral oxygen atom Oa and central heteroatom X, as well as tungsten atom depend on the central heteroatom X. However, the sizes of XO4 are independent with the central heteroatom. The highest occupied molecular orbital(HOMO) of [γ-Xn + W10O36 ] (12-n) mainly concentrates on the bridge oxygen atoms. Except for [ γ-SeW10O36 ]6~ , the lowest unoccupied molecular orbital( LUMO) of polyanion is from d orbitals of tungsten atoms. The energies of HOMO and LUMO of [γ-Xn + W10O36] (12-n)- depend on the central heteroatom X. The LUMO energy decreases with the increasing of the atomic numbers, and the central atoms are in the same row in periodic table.关键词
二缺位γ-Keggin型阴离子/电子性质/氧化还原性/密度泛函理论Key words
Dilacunary y-Keggin polyanion/ Electronic property/ Redox property/ Density functional theory分类
化学化工引用本文复制引用
张迪,窦卓,张婷,颜力楷,苏忠民..二缺位γ-Keggin型多金属氧酸盐电子性质的密度泛函理论研究[J].高等学校化学学报,2011,32(11):2613-2617,5.基金项目
国家自然科学基金(批准号:21073030)和东北师范大学“十一五”科技创新项目培育基金(批准号:NENU-STC07017)资助 （批准号:21073030）
