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On Closed‐Shell Interactions, Polar Covalences, d Shell Holes, and Direct Images of Orbitals: The Case of Cuprite
Author(s) -
Zuo J. M.,
O'Keeffe M.,
Kim M.,
Spence J. C. H.
Publication year - 2000
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/1521-3773(20001103)39:21<3791::aid-anie3791>3.0.co;2-7
Subject(s) - cuprite , shell (structure) , atomic orbital , polar , charge (physics) , molecular physics , physics , condensed matter physics , atomic physics , materials science , electron , quantum mechanics , copper , composite material , metallurgy
Detailed experimental evidence is presented in supporting the previous report of the authors on the direct observation of d‐holes and Cu−Cu bonding in Cu 2 O (see figure). It is shown that the accuracy of X‐ray measurements of charge density is limited by the extinction effect, and that theoretical calculations of charge transfer are limited by the approximations made and the models used.