The partial depletion of the electronic states is found at the top of the 4d orbitals with anti-bonding character33, implying an increased strength of the Ag–Ag bonds34. As a result, α-MnO2 has three main functions: (i) as a scaffold to protect ASWs from coalescence, (ii) as a ...
and gold. Its 47 electrons are arranged in the configuration [Kr]4d105s1, similarly to copper ([Ar]3d104s1) and gold ([Xe]4f145d106s1); group 11 is one of the few groups in the d-block which has a completely consistent set of electron...
The further improvement of calculation techniques to achieve a better estimation of bandgap requires the inclusion of on-site Coulomb interaction (LDA + U) through 4d orbitals on Zr atoms (Ud) and of 2p orbitals on O atom (Up) [46]. However, in this study, we intended to demonstrate ...
while this band becomes weaker in the SERS recorded with chloride ions. DFT calculations on different charged silver surface complexes point out that the 4CNPy adsorbs through the aromatic nitrogen atom to neutral silver atoms in a perpendicular orientation, given that the Ag2–N surface complex ...
function proved to be essential for the chlorine atom. It is worth noting that when the LANL2DZ basis set was used for all atoms, the geometry optimization led to a formal Cl-O bond rupture within the perchlorate groups, because of the lack ofdorbitals in the hypervalent Cl atom. ...
Figure 6. Characteristic reversible thermochromism of a film based on dodecyl-thiolate capped silver nanoparticles embedded into amorphous polystyrene (the material has been thermally cycled for ca. 30 times). The color transition temperatures found for nanocomposites based on silver nanoparticles capped ...