Atomic Charges and Chemical Bonding in Y-Ga Compounds

Chemical bonding in copper-based transparent conducting oxides: CuMO2 (M = In, Ga, Sc).

The geometry and electronic structure of copper-based p-type delafossite transparent conducting oxides, CuMO(2) (M = In, Ga, Sc), are studied using the generalized gradient approximation (GGA) corrected for on-site Coulomb interactions (GGA + U). The bonding and valence band compositions of these materials are investigated, and the origins of changes in the valence band features between group 3...

Atomvolumen, Atomabstände und chemische Bindung in festen metallischen Elementen Atomic Volume, Atomic Distances and Chemical Bonding in Solid Metallic Elements

vom Atomabstand R abhängt [2], ergibt sich, dass nicht nur die kubisch innenzentrierte Struktur und die dichtesten Kugelpackungen, sondern noch wei­ tere Strukturen die gleiche maximale Packungs­ dichte aufweisen, d.h. dichte Strukturen sind. Die Masszahl für die Packungsdichte der Atome in ei­ ner Struktur ist das Verhältnis q = VD/VA. Dabei ist VA das experimentell ermittelte Atomvolumen und ...

Electron Density Distributions and Atomic Charges *

Accurate electron densities and X-ray form factors of Li, Be, F and their ions have been calculated. Electron correlation, crystal fields and ionic charge transfer change the form factors by up to a few percent, mainly in the range of sin 0 /k < | Ä " 1 . Although electron correlation and crystal fields are small perturbations, their effects on the density and form factor are not additive. Dens...

Topological Atomic Charges, Valencies, and Bond Orderst

Theorems and corollaries are proved and relationships are derived for the atomic and bond moments of energy in molecules and solids or, in terms of graph theory, for the self-retuming walks SRWs that begin in graph vertexes and edges, respectively. Topological atomic charges, valencies, and bond orders are introduced by means of the limit distributions of the SRWs. A hierarchical system of topo...

Chemical Bonding