Access the full text.
Sign up today, get DeepDyve free for 14 days.
References for this paper are not available at this time. We will be adding them shortly, thank you for your patience.
We present an analysis of the M -O chemical bonding in the binary oxides MgO, CaO, SrO, BaO, and Al 2 O 3 based on ab initio wave functions. The model used to represent the local environment of a metal cation in the bulk oxide is an M O 6 cluster which also includes the effect of the lattice Madelung potential. The analysis of the wave functions for these clusters leads to the conclusion that all the alkaline-earth oxides must be regarded as highly ionic oxides; however, the ionic character of the oxides decreases as one goes from MgO, almost perfectly ionic, to BaO. In Al 2 O 3 the ionic character is further reduced; however, even in this case, the departure from the ideal, fully ionic, model of Al 3 + is not exceptionally large. These conclusions are based on three measures, a decomposition of the M q + - O q - interaction energy, the number of electrons associated to the oxygen ions as obtained from a projection operator technique, and the analysis of the cation core-level binding energies. The increasing covalent character along the series MgO, CaO, SrO, and BaO is discussed in view of the existing theoretical models and experimental data.
Physical Review B – American Physical Society (APS)
Published: Oct 15, 1993
Read and print from thousands of top scholarly journals.
Already have an account? Log in
Bookmark this article. You can see your Bookmarks on your DeepDyve Library.
To save an article, log in first, or sign up for a DeepDyve account if you don’t already have one.
Copy and paste the desired citation format or use the link below to download a file formatted for EndNote
Access the full text.
Sign up today, get DeepDyve free for 14 days.
All DeepDyve websites use cookies to improve your online experience. They were placed on your computer when you launched this website. You can change your cookie settings through your browser.