Three-dimensional local structure refinement using a full-potential XANES analysis

被引：45

作者：

Smolentsev, G. ^{[1
]}

Soldatov, A. V.

Feiters, M. C.

机构：

[1] Rostov State Univ, Fac Phys, Rostov Na Donu 344090, Russia

[2] Radboud Univ Nijmegen, Inst Mol & Mat, Dept Organ Chem, NL-6525 ED Nijmegen, Netherlands

来源：

PHYSICAL REVIEW B | 2007年 / 75卷 / 14期

关键词：

D O I：

10.1103/PhysRevB.75.144106

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A technique of three-dimensional (3D) local structure refinement is proposed and demonstrated by applying it to the metal complex Ni(acacR)(2). The method is based on the fitting of experimental x-ray absorption near-edge structure (XANES) using a multidimensional interpolation of spectra and full potential calculations of XANES. The low number of calculations required is the main advantage of the method, which allows a computationally time-expensive method using a non-muffin-tin potential to be applied. The possibility to determine bond angles in addition to bond lengths accessible to extended x-ray-absorption fine structure opens new perspectives of XANES as a 3D structure probe.

引用

页数：5

共 20 条

[1]

Ankudinov AL, 2005, PHYS SCRIPTA, VT115, P24

[2] The MXAN procedure:: a new method for analysing the XANES spectra of metalloproteins to obtain structural quantitative information [J].

Benfatto, M ;

Della Longa, S ;

Natoli, CR .

JOURNAL OF SYNCHROTRON RADIATION, 2003, 10 :51-57

[3]

BLAHA P, 1995, WIEN2K AUGMENTED PLA

[4] CRYSTAL AND MOLECULAR STRUCTURE OF BIS(2,2,6,6-TETRAMETHYLHEPTANE-3,5-DIONATO)NICKEL(2) [J].

COTTON, FA ;

WISE, JJ .

INORGANIC CHEMISTRY, 1966, 5 (07) :1200-&

[5] X-ray absorption spectroscopic studies on nickel catalysts for epoxidation [J].

Feiters, MC ;

Metselaar, GA ;

Wentzel, BB ;

Nolte, RJM ;

Nikitenko, S ;

Sherrington, DC ;

Joly, Y ;

Smolentsev, GY ;

Kravtsova, AN ;

Soldatov, AV .

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 2005, 44 (23) :8631-8640

[6] Partial-wave Green-function expansions for general potentials [J].

Foulis, DL .

PHYSICAL REVIEW A, 2004, 70 (02) :022706-1

[7] FULL-POTENTIAL XANES CALCULATIONS FOR HCL USING SCF ELECTRON-DENSITIES [J].

FOULIS, DL ;

PETTIFER, RF ;

SHERWOOD, P .

PHYSICA B, 1995, 208 (1-4) :68-70

[8]

Hedin L., 1969, Solid State Phys., V23, P1, DOI DOI 10.1016/S0081-1947(08)60615-3

[9] Calculation of X-ray absorption spectra using the full potential spin-polarized relativistic multiple scattering formalism [J].

Huhne, T ;

Ebert, H .

SOLID STATE COMMUNICATIONS, 1999, 109 (09) :577-582

[10]

HURSTHOUSE MB, 1982, J CHEM SOC DA, V307

← 1 2 →