Density functional theory simulation of the L2,3 XANES spectra

被引：4

作者：

Alperovich, I. ^{[1
]}

Soldatov, A. V. ^{[1
]}

Moonshiram, D. ^{[2
]}

Pushkar, Yu. N. ^{[2
]}

机构：

[1] So Fed Univ, Fac Phys, Rostov Na Donu 344058, Russia

[2] Purdue Univ, Dept Phys, W Lafayette, IN 47907 USA

来源：

JETP LETTERS | 2012年 / 95卷 / 10期

关键词：

WATER-OXIDATION; BLUE DIMER; COMPLEXES; APPROXIMATION; SPECTROSCOPY; MOLECULES; CATALYST;

D O I：

10.1134/S0021364012100025

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A method for the theoretical simulation of X-ray absorption near edge structure (XANES) spectra at the Ru L-2,L-3 edges has been developed using relativistic density functional theory (DFT) calculations. The effect of the parameters of DFT calculations on the shape of theoretical curves has been comparatively analyzed for XANES spectra of a water oxidation catalyst and hexaammineruthenium complexes. Recommendations for the choice of the best parameters ensuring good agreement with the experimental data, including the most correct exchange-correlation potential, have been made.

引用

页码：504 / 510

页数：7

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