A neutral copper atom has an atomic number of 29 and a total of 29 electrons. Its electron configuration is [Ar]3d¹⁰4s¹. When copper loses one electron from its 4s orbital, it forms the copper(I) ion (Cu⁺) with a +1 charge and an electron configuration of [Ar]3d¹⁰...
In numerous published and the author's own electromigration data, it was found that the formation of erosion voids is suppressed if valence electrons of the matrix metal atom and the alloying (or impurity) atom sum up to an odd number. This is due to the formation and electronic charging ...
Therefore, the 3d electron configuration of single-atom Cu center in two catalysts are illustrated in the insets shown in Fig. 2e, f. That is, there was an empty Cu-3d electron orbital (dx2-y20) in CuIII-HHTP and the single-spin state (dx2-y21) in CuII-HHTP. Fig. 2 a Cu K-...
Theoretical or Mathematical/ atom-electron collisions charge exchange copper density functional theory electron correlations excited states ground states polarisation/ low-energy electron scattering differential cross sections electron elastic scattering ground states 3d 104s configuration excitation state 3d 94s...
The method combines a configuration interaction treatment of the valence electron and the positron with a many-body perturbation theory description of their interaction with the atomic core. We apply this method to positron binding by the copper atom and obtain the binding energy of 170 meV (+ -...
Single-atom catalysts (SACs) with adjustable and isolated active sites have been applied to electrochemical catalysis32,33,34, showing potential in expelling C-C coupling in CO2RR. Particularly, the unique 3dtransition-metal-four nitrogen (M-N4) configuration consisting of an isolated single metal ...
4a). This is in line with the thermal autoreduction reported in the literature37,38, and also in good agreement with different mechanisms proposed for the donation of an oxygen atom from the metal oxide cluster to the methyl moiety39. On the other hand, significant changes could not be ...
Combining the surface-strain strategy for stabilizing a high loading amount of single-atom catalysts and the unique properties of CF, the design of more promising electrocatalysts beyond the applications of conventional/hybrid water electrolysis is anticipated. Additionally, water electrolysis in neutral ...
Our calculated results show that Li, Na, K, Ca and Sc atom doping on thiophene enhances the copper(I)thiophene interactions. Enhancement factors are determined by the electrostatic potential of the thiophene molecular surface and the electronic configuration of the doping metal. The more negative ...
The occurrence of mixed dumbbells is predicted on the grounds of the attractive interaction of each atom of the pair with the pseudo-vacancy left in between.关键词:vacancy-impurity pseudo-vacancy configuration interaction occurrence DOI: 10.1088/0305-4608/11/12/005 ...