Chemical Bonding and Hybridization in 5p Binary Oxide

We analyze the electronic structure of several 5p binary oxides (In2O3, SnO, SnO2, Sb2O3, Sb2O5, and TeO2) using density functional theory and soft X-ray spectroscopy. We find that there is bonding in hybridized cation 5s-O 2p states at the bottom of the valence band in oxides with cations in both t...

Full description

Saved in:
Bibliographic Details
Published in:Journal of physical chemistry. C 2012-11, Vol.116 (45), p.24248-24254
Main Authors: McLeod, John A, Skorikov, Nikolai A, Finkelstein, Larisa D, Kurmaev, Ernst Z, Moewes, Alexander
Format: Article
Language:English
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:We analyze the electronic structure of several 5p binary oxides (In2O3, SnO, SnO2, Sb2O3, Sb2O5, and TeO2) using density functional theory and soft X-ray spectroscopy. We find that there is bonding in hybridized cation 5s-O 2p states at the bottom of the valence band in oxides with cations in both the formal 5s 2 and 5s 0 valencies. We similarly find that there is antibonding in hybridized cation 5d- or 5s-O 2p states at the top of the valence band for oxides with cations in 5s 2 or 5s 0 valencies, respectively, and the density of O 2p states in these antibonding states is much greater in the 5s 0 oxides than the 5s 2 oxides. The calculated and quasi-empirical band gaps for these oxides are tabulated, and we identify the hybridizations responsible for the spectral features in the measured XES.
ISSN:1932-7447
1932-7455
DOI:10.1021/jp3077134