Electronic Structure and Chemical Bonding of La7Os4C9

The U4Re7Si6 type - Trends in electronic structure and chemical bonding

The electronic structures and chemical bonding of selected ternary compounds of the family of A4T7X6 (of U4Re7Si6 –type) intermetallics have been studied by ab initio methods. The calculations for two series: Mg4Rh7P6, Sc4Co7Ge6, Ti4Co7Ge6 and uranium containing U4Re7Si6, U4Ru7Ge6, and U4Ru7As6 show common bonding characteristics pertaining to main T1-X and T2-X interaction (T = transition meta...

Bonding and Electronic Structure of Minerals

Minerals are crystalline solids, and their properties are governed by quantum mechanics. Density functional theory in the local density approximation or the generalized gradient approximation gives accurate predictions for energetic properties of closed shell systems, as well as ionic/covalent crystals, and open-shelled transition metals and transition metals oxides. The electronic structure an...

Electronic structure and chemical bonding of nanocrystalline-TiC/amorphous-C nanocomposites

Electronic structure and chemical bonding of amorphous chromium carbide thin films.

The microstructure, electronic structure and chemical bonding of chromium carbide thin films with different carbon contents have been investigated with high-resolution transmission electron microscopy, electron energy loss spectroscopy and soft x-ray absorption-emission spectroscopies. Most of the films can be described as amorphous nanocomposites with non-crystalline CrC(x) in an amorphous car...

The family of LiCo6P4 type compounds - trends in electronic structure and chemical bonding

Selected ternary compounds of the family of AT6X4 (LiCo6P4-type) intermetallics have been studied by ab initio methods with respect to their electronic structures and chemical bonding. The bonding characteristics highlight the role of the three-dimensional [T6X4] polyanionic networks which, within the hexagonal channels, accommodate loosely bonded A cations. In alkali metal based compounds, whe...