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

共 26 条

[1] Understanding the Electronic Structure of 4d Metal Complexes: From Molecular Spinors to L-Edge Spectra of a di-Ru Catalyst [J].

Alperovich, Igor ;

Smolentsev, Grigory ;

Moonshiram, Dooshaye ;

Jurss, Jonah W. ;

Concepcion, Javier J. ;

Meyer, Thomas J. ;

Soldatov, Alexander ;

Pushkar, Yulia .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2011, 133 (39) :15786-15794

[2] Dynamic screening effects in x-ray absorption spectra [J].

Ankudinov, AL ;

Nesvizhskii, AI ;

Rehr, JJ .

PHYSICAL REVIEW B, 2003, 67 (11) :6

[3] Electron localization in the ground state of the ruthenium blue dimer [J].

Batista, Enrique R. ;

Martin, Richard L. .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2007, 129 (23) :7224-+

[4] Comparison of a calculated and measured XANES spectrum of α-Fe2O3 [J].

Canepa, Pieremanuele ;

Schofield, Eleanor ;

Chadwick, Alan V. ;

Alfredsson, Maria .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2011, 13 (28) :12826-12834

[5]

d'Groot F., 2008, ADV CONDENSED MATTER, P225

[6] Electronic and molecular structure of photoexcited [RuII(bpy)3]2+ probed by picosecond X-ray absorption spectroscopy [J].

Gawelda, W ;

Johnson, M ;

de Groot, FMF ;

Abela, R ;

Bressler, C ;

Chergui, M .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2006, 128 (15) :5001-5009

[7] CATALYTIC-OXIDATION OF WATER BY AN OXO-BRIDGED RUTHENIUM DIMER [J].

GERSTEN, SW ;

SAMUELS, GJ ;

MEYER, TJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1982, 104 (14) :4029-4030

[8] STRUCTURE AND REDOX PROPERTIES OF THE WATER-OXIDATION CATALYST [(BPY)2(OH2)RUORU(OH2)(BPY)2]4+ [J].

GILBERT, JA ;

EGGLESTON, DS ;

MURPHY, WR ;

GESELOWITZ, DA ;

GERSTEN, SW ;

HODGSON, DJ ;

MEYER, TJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (13) :3855-3864

[9] X-ray absorption near-edge structure calculations beyond the muffin-tin approximation [J].

Joly, Y .

PHYSICAL REVIEW B, 2001, 63 (12)

[10] Multichannel multiple scattering calculation of L2,3-edge spectra of TiO2 and SrTiO3: Importance of multiplet coupling and band structure [J].

Krueger, Peter .

PHYSICAL REVIEW B, 2010, 81 (12)

← 1 2 3 →