X(super minus) (X=O, S, Se) ions in alkali halide lattices through density functional calculations. 2. Interstitial defect models

Article Abstract:

Density functional theory techniques were used to investigate the defect structure of X(super minus) (X = 0, S, Se) ions in MZ (M = Na, K, Rb and Z = Cl, Br) alkali halides which exhibit monoclinic-I g-tensor symmetry, using cluster in vacuo, embedded cluster, and periodic embedding schemes. On the basis of the computational results a defect model was proposed which states that the X(super minus) ion was located interstitially with a charge compensating halide vacancy in its first coordination shell.

Electron paramagnetic resonance

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X(super minus) (X=0,S) ions in alkali halide lattices through density functional calculations. 1. substitutional defect models

Article Abstract:

A study was conducted of monoatomic X(super minus) centers in alkali halide lattices with the principal aim to unravel the defect model that is able to predict the experimentally observed EPR parameters. For all MZ:X(super minus) systems under study, the experimentally encountered defect structure corresponds to the energetically most stable vacancy configuration.

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Molecular environment and temperature dependence of hyperfine interactions in sugar crystal radicals from first principles

Article Abstract:

The studies of first principles calculations in [alpha]-D-glucose and [beta]-D-fructose crystal radicals is presented. The studies provide insight into the influence of the molecular environment and the temperature dependence of hyperfine parameters on sugar crystal radicals.

Science & research, Research, Sugar, Molecular dynamics, Hydrogen bonding, Hydrogen bonds, Properties, Structure

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