Bader charges

Relative to these deviations, we have also calculated other parameters regarding the Si atoms with the Bader partition scheme of the electron density for both (110) and (100) planes (Table 11.3). The obtained Bader charges for the Si(sp ) or Si(sp ) atoms possess opposite signs for both (110) and (100) planes. The different charges are coherent with the proposed origin of the band gap of 0.5 eV for a partially ionic Si-Si bond [45], which explains the non-metallic character of the Si (100) surface [51]. Small differences are observed between the Si(ip ) Bader charges for the (110) and (100) surface but the Si sp ) charges coincide for both planes. 

Table 11.3 Atomic Bader charges q(e) of Si(sp ) atoms (n = 2, 3) and fully coordinated nearest Si atoms (noted in the same columns below, i.e., Si79 is the closest neighbor of Si78, S132 is the closest neighbor of S129) in the slabs optimized at the PBE/PAW level. Atomic numbers are partly shown in Fig. 11.1b, c, e...

In conclusion, we have shown by an experimental and theoretical charge density study that the interpretation of 10 as a silylone is valid. We were able to find two separated VSCCs present in the non-bonding region of the central silicon. The Bader charges correlate weU with the values expected from NBO analysis. Furthermore, we were able... 

Fig. 16.5 Bader charges of TM dopants in AIMD-simulated models of doped GST. Local TM-centred atomic configurations for Co- and Ni-doped a-GST are illustrated, showing the presence of Ge and Sb atoms in the nearest-neighbour coordination shell, indicative of the anionic nature of these two TM dopants...

Fig. 16.12 The crystal structure of GCT (b), with the Bader charges on Ge atoms before and after energy relaxation of the models, showing the Ge charge disproportionation occumng after relaxation (a)...

E. SanvUle, S.D. Kenny, R. Smith, G. Henkelman, An improved grid-based algorithm for bader charge allocation. J. Comp. Chem. 28, 899-908 (2007)... 

Graphene adsorption on cobalt is a chemisorption process as evidenced by the partial DOS and Bader charge analysis meanwhile, the charge transfer and the shifts in the Fermi level and electronic levels were evidenced by the vibrational analysis. The vibrational analysis has revealed the vibrational modes within the sheets are weakened while the modes perpendicular to the surface are strengthened. 

The Bader charge analysis indicated that adsorption of graphene on the metal resulted in a redistribution of charge density the surface metal atoms lose 0.144 e while the carbon atoms on top gain 0.151 e. A small change in the charge of the carbon atoms on the hollow site and the metal atoms in the bulk was observed, suggesting a localized interaction between the surface metal atoms and the surface carbon atoms. 

Table 13 Calculated Bader charges of various surface O at the clean Ce02(110) and (111) surfaces, adsorbed CO2 and carbonate (Chen et al., 2012)...

Bader charges (Bader, 1990) from self-consistent DFT+17 calculations j w9i+u As shown in Fig. 1.14A, there exist good hnear correlations between Ebond and the two Madelung potentials and j w9i+u... 

Still another orbital-free philosophy of atomic charge evaluation is based on the atoms in molecules topological formalism of R. W. F. Bader. The Bader charges are... 

B. The Mulliken algorithm rather arbitrarily awards half the overlap to each atom. This allocation is admirably democratic and defensible for orbitals of similar diffuseness and shape. However, it rapidly becomes unreasonable for atoms of different electronegativity or hybrids of different composition (similar in origin, but opposite in direction, to the Perrin effect noted above for Bader charges). 

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