based on a strong crystal field splitting due to the lattice expansion23. However, this is not consistent with the opposite behavior that is commonly reported in the case of an expansion of a host lattice, which usually
It is well-known that in neutral and acidic aqueous electrolytes, MoS2 monolayers can store charges by adsorption of cations on to the electrode-electrolyte interface as its analog of graphene. Restricted by its low conductivity and the charge storage me
Close-coupling calculations of the resonance and near resonance charge exchange in ion–atom collisions of Be+2at low and intermediate energies are presented. Accurateab initiocalculations are carried out of the Born–Oppenheimer potentials and the non-adiabatic couplings that are due to the finite ...
The ground and first cxcited state energies of the singly electron occupied anion vacancy (F+ centre) in xincblende and wurtzite II-VI semiconductors are calculated in a point-ion-lattice approximation in which the partially ionic binding character of these compounds is accounted for by ...
Journal of Energy ChemistryJournal2015,Journal of Energy Chemistry FengliuLou,DeChen 2.2.2Charge transfer resistance Charge transfer resistance(Rct) is the resistance of ion transferring from a solvated ionic state in the electrolyte crossing the electrode/electrolyte interface and inserting into the elect...
Giustino, F.: Materials Modelling Using Density Functional Theory: Properties and Predictions. Oxford University Press (2014) Google Scholar Perdew, J.P., Ruzsinszky, A., Tao, J., Staroverov, V.N., Scuseria, G.E., Csonka, G.I.: Prescription for the design and selection of density ...
The second case considers transfers from the LMCT state and the ligand states and between the latter and the metal ion. Calculations have been carried out for three values of the overlap integral between the wavefunctions of the π states and of the CT state, 〈π/ϕ0〉 = 0.01, 0.05, ...
Single barium ion spectroscopy: Light shifts, hyperfine structure, and progress on an optical frequency standard and atomic parity violation. Single trapped ions are ideal systems in which to test atomic physics at high precision: they are effectively isolated atoms held at rest and largely free ....
Motivated by relevance to Ni metal oxidation, electronic and ionic transport properties of bulk NiO were calculated from first principles with the GGA+U formalism. The calculations suggest that bulk NiO is a p-type oxide with Ni vacancies as the majority defect and hole donating species, consisten...
compartmentalization of active ribozymes into non-gelating, magnesium-rich coacervates, a scenario that could be applicable to cellular precursors with peptide-dependent functional phenotypes. Similar content being viewed by others Prebiotically-relevant low polyion multivalency can improve functionality of ...