Chemical Bonding and Hybridization in 5p Binary Oxide

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• 作者：John A. McLeod ; Nikolai A. Skorikov ; Larisa D. Finkelstein ; Ernst Z. Kurmaev ; Alexander Moewes
• 刊名：The Journal of Physical Chemistry C
• 出版年：2012
• 出版时间：November 15, 2012
• 年：2012
• 卷：116
• 期：45
• 页码：24248-24254
• 全文大小：385K
• 年卷期：v.116,no.45(November 15, 2012)
• ISSN：1932-7455

文摘

We analyze the electronic structure of several 5p binary oxides (In<sub>2sub>O<sub>3sub>, SnO, SnO<sub>2sub>, Sb<sub>2sub>O<sub>3sub>, Sb<sub>2sub>O<sub>5sub>, and TeO<sub>2sub>) 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<sup>2sup> and 5s<sup>0sup> 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<sup>2sup> or 5s<sup>0sup> valencies, respectively, and the density of O 2p states in these antibonding states is much greater in the 5s<sup>0sup> oxides than the 5s<sup>2sup> 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.