of procrystal electron density, as suggested by Bader et al. [39]. Computational studies The geometry optimization calculations were performed by employing the DFT functional PBE1PBE [40] in the gas phase. The hybrid PBE1PBE functional was selected based on reports that it produces geometric ...
Surface of (NH4)3H(SeO4)2 crystals and its evolution in the course of the transition from the ferroelastic to the superprotonic phase were studied by optical polarization microscopy, scanning electron microscopy (SEM), atomic force microscopy (AFM), and energy-dispersive X-ray spectroscopy (EDX...
calculations (atoms and molecules) A3640 Atomic and molecular clusters A3120J Local density approximation (atoms and molecules) A3120C Coupled cluster calculations (atoms and molecules) A3120T Electron correlation and CI calculations (atoms and molecules) A3310G Vibrational analysis (molecular spectra)...
The effects of the fluoride ion concentration, the anodic potential, and the oxidation time on the formation of the titanium dioxide nanostructures on titanium mesh with complex geometry were investigated. The anodized titanium mesh was characterized by field emission scanning electron microscope and in...
An interesting feature is that half of the channels are empty due to the specific geometry of the SnO 3 units鈥攖he lone electron pair of the tin atoms "protrudes" in these channels thus preventing the insertion ofA + . The new phases have also been characterized by infrared and ...
An interesting feature is that half of the channels are empty due to the specific geometry of the SnO3 units—the lone electron pair of the tin atoms "protrudes" in these channels thus preventing the insertion of A+. The new phases have also been characterized by infrared and ...
The ab initio VASP calculations for the nominal stoichiometries include the geometry optimization of the initial structural models, enthalpies of formation, and the electronic and phonon density of states. Comparison of the chemical bonding of the structural models is performed via the electron ...
The ab initio VASP calculations for the nominal stoichiometries include the geometry optimization of the initial structural models, enthalpies of formation, and the electronic and phonon density of states. Comparison of the chemical bonding of the structural models is performed via the electron ...
Due to the explicit consideration of specific solute-solvent interactions, the electron correlation effect is significant in the discrete-continuum model. Furthermore, from the gas phase to the solution, the large changes of geometries of hydrated solutes caused by the continuum field suggest that ...
This accounts for the advanced conductivity of the developed sensing probe and improved the electron transfer process between the electrode couple [Fe(CN)6]4−/[Fe(CN)6]3− and the working electrode surface. 2.2. Redox Behavior The CV responses of the sol–gel/GCE and bare GCE in the ...