ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
A novel formalism is presented for reliable calculations of the energetics of hole self-trapping in semi-ionic solids with mixed valence bands. Unlike previous model-Hamiltonian-type approaches, it is based on self-consistent quantum chemical INDO simulations of the atomistic and electronic structure of a self-trapped hole, making no a priori assumptions about a particular form of its localization (if any). This formalism is applied to the problem of hole self-trapping in corundum crystals (α-Al2O3). The hole self-trapping is found to be energetically favorable in the form of a diatomic O2 molecule with strong covalent bonding quite similar to the self-trapped hole (VK-center) in alkali halides. The so-called localization energy (i.e., the energy that is required to localize the Bloch-like wave packet of the free hole on the molecule, as the first stage of further trapping) is essentially less than one-half of the upper valence band width, which is the estimate commonly used for ionic solids. © 1994 John Wiley & Sons, Inc.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560520505
Permalink
