Ionic charges are not yet supported and will be ignored. Replace immutable groups in compounds to avoid ambiguity. For example, C6H5C2H5 + O2 = C6H5OH + CO2 + H2O will not be balanced, but XC2H5 + O2 = XOH + CO2 + H2O will. Compound states [like (s) (aq) or (g)] are not...
Wieczorek, WThe impact of end groups on ionic interactions in low molecular weight Al2O3-polyether-LiClO4 electrolytes. Marcinek M,Ciosek M,Zukowska G. et al. Solid State Ionics . 2004Marcinek M,Ciosek M,Zukowska G. et al.The impact of end groups on ionic interactions in lo...
Band structure, density of states and charge density maps are also given. The resulting electronic structure is highly ionic.doi:10.1080/00268979100100201L. SalascoR. DovesiR. OrlandoM. CausaV.R. SaundersTaylor & Francis GroupMolecular Physics...
Determine whether Al2O3is an ionic or covalent compound and then use the appropriate rules to name it. Differentiating Binary Ionic & Covalent Compounds: Binary Ionic and covalent compounds are differentiated based on the electronegativity difference between constitut...
The ionic conductivity of 4 and 9 mol% yttria-doped zirconia nanomaterials (noted, respectively, N4 and N9), of 9.5 mol% yttria-doped zirconia single crystal (noted YSZ) and of a nanocomposite with 2 mol% alumina noted (NC2) was studied using the impedance spectroscopy technique. In this ...
it is critical to find the origin of oxygen bridges in order to understand the Ag anchoring mechanism. All of Ag species are in ionic state during the impregnation step, therefore the oxygen bridge should be only originated from the γ-Al2O3substrate. Surface oxygen atom generally exits in ...
The electrical conductivity is calculated using the most general formulation given by the Kubo-Greenwood (KG) formulation without assumptions made on the ionic structure or on the electron-ion interactions. This method did not include the electron-electron scatterings. In the framework Scientific ...
- 《Molecular Physics An International Journal at the Interface Between Chemistry & Physics》 被引量: 99发表: 1991年 An extended basis set ab initio study of alkali metal cation–water clusters Ionic clusters comprised of a single alkali metal cation and up to eight water molecules were studied...
However, ionic positions within the unit cells do not coincide optimally when bcc-In2O3[11̅0]∥A12O3 [112̅0]. Indeed In2O3 epilayer grown on Al2O3(0001) Mei et al. found that by O-plasma MBE32 an at 680 °C was rotated by 30° so that bcc-In2O3[11̅0]∥Al...
(PAW) method to describe ionic cores65,66. The cutoff energy for the plane-wave basis set was 400 eV. A first-order Methfessel-Paxton smearing with a width of 0.1 eV was applied67. A Monkhorst-Pack mesh of 5 × 5 × 1kpoints was used to sample the Brillouin zone. ...