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A cluster model for the transition state and its study by means of electron diffraction I. Theoretical model

✍ Scribed by de Ridder, R. ;van Tendeloo, G. ;van Dyck, D. ;Amelinckx, S.


Publisher
John Wiley and Sons
Year
1976
Tongue
English
Weight
583 KB
Volume
38
Category
Article
ISSN
0031-8965

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A model for self-consistent cluster calc
✍ B. Cartling; B. Roos; U. Wahlgren πŸ“‚ Article πŸ“… 1973 πŸ› Elsevier Science 🌐 English βš– 451 KB

It is shown that essential Features of the band structure of a. covalent crystal, as silicon, emerge in the level scheme of a cluster calculation utilizing the SCF Xa scattered wave method. 'The model cluster was terminated by a layer of saturating atoms to take care or the dangling bonds and the po