Bader charge analysis

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. 

The reference analysis of the electroiuc structure of molecules and crystals, as coming from experiment or calculation, is due to Richard Bader [11], who showed how chemical concepts related to Atoms can be recognized from a pure physical observable, like the electronic density, its derivatives, and its critical points. In the present study, Bader s analysis has been applied to porphyrin and metal porphyrins, mainly for calculating atomic charges. Moreover, we have explored how the electronic density analysis describes the metal-ligand bond (Figs. 1, 2 and 3 Table 1). 

Table 1 Atomic net charges for metal porphyrins (phy) following Bader s analysis...

The oxygen net charge increases with the oxygen coordination and the ionic character is 35% for coordination 2, 55% for coordination 3 and 75 % for 4. The values provided by the Bader s analysis for quartz and cristobalite are significantly lower those that assumed fi om electronegativity. In both cases the Laplacian of the density is positive and the... 

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... 

Fonseca Gutaia C, Handgraaf J-W, Baerends EJ, Bickelhaupt EM (2(K)4) Voronoi deformation density (VDD) charges assessment of the MulUken, Bader, Htrshfeld, Weinhold, and VDD methods for charge analysis. J Comput Chem 25(2) 189-210... 

In Chapter 3, we studied the topic of population analysis. In population analysis, we attempt a rough-and-ready numerical division of the electron density into atom and bond regions. In Mulliken theory, the bond contributions are divided up equally between the contributing atoms, giving the net charges. The aim of the present section is to answer the questions Are there atoms in Molecules , and if so, How can they be defined . According to Bader and coworkers (Bader, 1990) the answers to both questions are affirmative, and the boundaries of these atoms are determined by a particular property of the electron density. 

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