Charge-transfer interface of insulating metal-organic ... - Nature
2022年12月12日 · The negative Bader charge difference indicates the charge depletion and the positive value indicates the charge accumulation at the atom center (indicated by cyan and yellow isosurfaces ...
Role of copper as current collectors in the reductive reactivity of ...
2023年11月1日 · The time-dependent Bader charge transfer analysis revealed that the electronic interactions between Li metals and Cu CCs alter the charge distribution in the Li metal, which improves electron transfer to the polymers and thus increases the polymers reductive stability.
Roles of copper (I) in water-promoted CO - Nature
2024年11月15日 · The Bader charge analysis reveals that the Cu atom at the edge of Cu 2 O domain on Cu 2 O−Cu 0 has a positive charge of 0.7 eV, and the strong electrostatic interaction between the...
Role of copper as current collectors in the reductive reactivity of ...
2023年11月1日 · Through time-dependent Bader charge transfer analysis, electron transfer is identified as the triggering factor for polymer reduction. Based on the simulations, we find that the Cu CCs have a significant influence on the charge distribution of the Li metals, which increases electron transfer to the polymers and thereby accelerates polymers ...
Ligand-tuning copper in coordination polymers for efficient
2024年7月26日 · A linear correlation between Cu Bader charge and ligand’s HOMO energy was identified (Fig. 1e): the electron donating ability of ligands increases along with the HOMO energy, leading to...
Role of Metal Lattice Expansion and Molecular π-Conjugation for …
Consistent with the larger hybridization between the Cu and the polymer modeled for PAC, PET, and PUR by comparison to PE, leading to larger polymer-projected PDOS(E F) for the former systems (Figure S4 in the Supporting Information), Bader charge analysis for the optimized models reveals a larger Cu → polymer electron transfer for the ...
Charge density difference (CDD) (a,b) and Bader charge (c,d) for Cu ...
The charge density difference shows that there exists a considerable charge transfer between Cu and barrier layer as quantified by Bader charge.
a Bader charge and chemical valence of Cu centers for different ...
Compared with Cu-N 4 sites and CuPc molecules with a valence state of ≈ 2.0 ( Fig. 4a), the authors demonstrated that the Cu-N 2 sites with a valence state of ≈ 1.2 were more conducive to *O 2...
The charge density calculated using Bader charge analysis. The charge …
In this study, the structure, stability, charge transfer, electronic, and magnetic properties of 13-atom and 55-atom Cu and Cu–Ni CSNPs were investigated using the density functional theory...
Cu–Ni core–shell nanoparticles: structure, stability, electronic, and ...
2017年1月15日 · Analysis of Bader charge illustrates that the charge transfer increases from Cu core to Ni shell in Cu@Ni NPs, while it decreases from Ni core to Cu shell in Ni@Cu NPs. Furthermore, the charge transfer results that d-band states have larger shift toward the Fermi level for the Ni@Cu CSNPs with Cu surface shell, while the Cu@Ni CSNPs with Ni ...