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Electronic structure of II–VI compounds and their alloys — role of cation d bands

✍ Scribed by Su-Huai Wei; Alex Zunger


Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
690 KB
Volume
86
Category
Article
ISSN
0022-0248

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CAS SCF (complete active space SCF) calculations have been carried out on the ion-oxo-porphine A radical cation, which is a model for peroxidase compound I and catalase compound II. It is found that the electronic structure of the Fe-0 bond is unchanged by removal of an electron from a porphine II: