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Convergence of the method of theoretical modeling X-ray absorption spectra for Ru XANES L 2,3-edges in the density functional theory (DFT) crystals as an example [Ru (NH3) 6 3 +

Abstract

Convergence of the method of theoretical modeling X-ray absorption spectra for Ru XANES L 2,3-edges in the density functional theory (DFT) crystals as an example [Ru (NH3) 6 3 +

I.G. Al'perovich

The results of analysis of computational aspects of the method of obtaining the XANES spectra for Ru L2 ,3-edges by integrating the dipole transition matrix elements involving DFT. The convergence of the numerical integration procedure for the parameters used in the earlier papers, crystals as an example [Ru (NH3) 6] 3 +. More specifically, it is proved that it is possible to use a small area of ​​integration and big enough step between points, which helps to minimize the requirements for computing power and offers the prospect of using this method for the simulation of the XANES spectra in coordinated ruthenium catalysts for splitting water research in the field of solar energy.
Keywords: RuLedge, XANES, DFT, density functional theory, X-ray absorption spectroscopy, geksoaminoruteny, Ru (NH3) 6.

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