Some thoughts concerning the calculation of bond ionicity and charge on an atomdoi:10.1016/0368-2048(75)80020-XW.E.ModdemanandC.R.CothernSDOSJournal of Electron Spectroscopy & Related Phenomena
We also performed a Bader charge analysis and found that the averaged charge on Cu atom decreased from 0.514 to 0.495 after the formation of (H-VCu) defects. Therefore, the presence of (H-VCu) lowers the valences of the surrounding Cu atoms. Extended Data Fig. 3 Anisotropic defect ...
Formation of individual stripes in a mixed-dimensional cold-atom Fermi–Hubbard system These observations are interpreted as a precursor to the stripe phase, which is characterized by interleaved charge and spin density wave ordering with ... Dominik Bourgund,Thomas Chalopin,Petar Bojovi,... - Nat...
An operator of atomic charge is introduced, the expectation values of which are Mulliken's gross atomic populations on the individual atoms. Suitable definitions of the bond order (multiplicity) index and of the valence number of an atom in a molecule are also proposed for the SCF LCAO MO met...
The convergence criterion for energy in the self-consistent-field cycle and total force tolerance on each atom are taken to be 10−6 eV and 0.02 eV/Å, respectively. The SOC is employed by a second-variation method as implemented in the VASP code75. To calculate the EBS, we ...
Structural models of poly (cyclopentadithiophene-alt-benzothiadiazole) with branched side chains: impact of a single fluorine atom on the crystal structure and polymorphism of a conjugated polymer. Macromolecules 48, 3974–3982 (2015). Article CAS Google Scholar Panova, O. et al. Diffraction ...
We derive and discuss the finite-energy sum rules, which form consistency conditions imposed by analyticity on the Regge analysis of a scattering amplitude... R Dolen,D Horn,C Schmid - 《Phys Rev》 被引量: 495发表: 1967年 Charge exchange in atom-surface scattering: Thermal versus quantum me...
Measured nuclear quadrupole coupling constant values for A15 phases correlate to derived values of a parameter that measures the eccentricity of an oblate spheroid of charge density about an atom on a chain site. One of the implications of this correlation, that the resistance to this shear distort...
1a). We further suggested that this interfacial free energy contribution results in a force whose sign and magnitude may be given in terms of an interfacial electrical potential, φ0, that depends on the nature of the solvent, with φ0 < 0 for water at an interface (refs. 27,28,29...
A retrospective analysis of the influence of electric fields on antihydrogen atoms released from the ALPHA trap finds a mean axial deflection of 4.1 ± 3.4 mm for an average axial electric field of 0.51 V mm(-1). Combined with extensive numerical modelling, this measurement leads to a bound ...