ISSN:
0020-7608
Keywords:
alumina
;
periodic SCF
;
surface potential
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The electronic structure of the (001) and (110) α-alumina surfaces was determined by periodic Hartree-Fock method in statically relaxed geometries. Both (001) and (110) surfaces generate specific surface states into the energy gap. Significant influence of charge-transfer effect on the surface-adsorbate potential is possible in both cases studied. The inclusion of the exponential part to the standard potential forms was suggested for the description of the interaction potential in such cases. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 341-350, 1998
Additional Material:
9 Ill.
Type of Medium:
Electronic Resource
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