ELECTRONIC STRUCTURE AND MnK ABSORPTION SPECTRA OF MnO CLUSTERS IN NANOCOMPOSITES

被引：0
|
作者：
Ilyasov, V. V. [1 ]
Velikohatskii, D. A. [1 ]
Nikiforov, I. Ya. [1 ]
机构：
[1] Don State Tech Univ, Rostov Na Donu, Russia
来源：
JOURNAL OF STRUCTURAL CHEMISTRY | 2008年 / 49卷 / Suppl 1期
关键词：
electronic energy structure; Mn XANES; MnK absorption edge; densities of electronic states; chemical shift;
D O I：
10.1007/s10947-008-0200-7
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
Mn XANES and MnK absorption edge for MnO/CNTs nanocomposites with the ferromagnetic type of magnetic ordering were calculated by density functional theory. The calculated densities of the spin states of the electrons of Mn atoms in nanocomposites and the Mn K absorption edge were compared with the experimental spin.-polarized Mn XANES. The peculiarities of the spin state of the pre-threshold region of Mn XANES in these materials are discussed. The chemical shifts in systems of low dimensionality were evaluated.
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收藏
页码：S47 / S53
页数：7
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