Finite difference method calculations of long-range X-ray absorption fine structure for copper over

Author(s):  
J.D. Bourke ◽  
C.T. Chantler
2012 ◽  
Vol 20 (1) ◽  
pp. 110-115 ◽  
Author(s):  
Wei Xu ◽  
Lijuan Liu ◽  
Mingqi Cui ◽  
Lei Zheng ◽  
Yongfeng Hu ◽  
...  

The cubic calcium sulfide (CaS) is a well known system and an attractive building block material for many luminescence technological applications. However, it is essential to achieve an accurate understanding of its electronic structure in order to engineer its band structure for optimized applications. Here a study of the electronic structure of CaS by means of X-ray absorption spectroscopy performed at both Ca and SK-edges, and calculations performed in the framework of the multiple-scattering theory and of the finite difference method are presented. At the CaK-edge the presence of an anomalousdstates feature is discussed while in the SK-edge spectrum the presence of a pre-edge shoulder owing to the hybridization among Cadstates and Spstates is pointed out. Although thel-projected density of states of CaS is in good agreement with previous first-principles calculations, the standard muffin-tin potential is inadequate to reproduce near-edge structures at both Ca and SK-edges in this system. Indeed, with its highly symmetric and less compact structure, CaS is characterized by a large set of collinear atomic configurations that pose severe constraints on the construction of the atomic potential. On the contrary, the finite-difference method with no muffin-tin approximation is more suitable for X-ray absorption calculations in this system.


Molecules ◽  
2021 ◽  
Vol 26 (12) ◽  
pp. 3566
Author(s):  
Gabriela Jajko ◽  
Paweł Kozyra ◽  
Maciej Strzempek ◽  
Paulina Indyka ◽  
Marcin Zając ◽  
...  

In this article, the results of computational structural studies on Al-containing zeolites, via periodic DFT + D modelling and FDM (Finite Difference Method) to solve the Schrödinger equation (FDMNES) for XAS simulations, corroborated by EXAFS (Extended X-ray Absorption Fine Structure) spectroscopy and PXRD (powder X-ray diffractometry), are presented. The applicability of Radial Distribution Function (RDF) to screen out the postulated zeolite structure is also discussed. The structural conclusions are further verified by HR-TEM imaging.


2000 ◽  
Vol 454-456 ◽  
pp. 723-728 ◽  
Author(s):  
H. Magnan ◽  
P. Le Fèvre ◽  
A. Midoir ◽  
D. Chandesris ◽  
H. Jaffrès ◽  
...  

Author(s):  
Kazumasa Murata ◽  
Junya Ohyama ◽  
Atsushi Satsuma

In the present study, the redispersion behavior of Ag particles on ZSM-5 in the presence of coke was observed using in situ X-ray absorption fine structure (XAFS) spectroscopy.


2021 ◽  
Author(s):  
Gregory M. Su ◽  
Han Wang ◽  
Brandon R. Barnett ◽  
Jeffrey R. Long ◽  
David Prendergast ◽  
...  

In situ near edge X-ray absorption fine structure spectroscopy directly probes unoccupied states associated with backbonding interactions between the open metal site in a metal–organic framework and various small molecule guests.


2020 ◽  
Vol 0 (0) ◽  
Author(s):  
Hiroyuki Ikemoto ◽  
Takafumi Miyanaga

AbstractIn this review, we make a survey of the structure studies for the chalcogen elements and several chalcogenides in liquid, amorphous and nanosized state by using X-ray absorption fine structure (XAFS). The chalcogen elements have hierarchic structures; the chain structure constructed with the strong covalent bond as a primary structure, and the weaker interaction between chains as a secondary one. Existence of these two kinds of interactions induces exotic behaviors in the liquid, amorphous and nanosized state of the chalcogen and chalcogenides. XAFS is a powerful structure analysis technique for multi-element systems and the disordered materials, so it is suitable for the study of such as liquid, amorphous and nanosized mixtures. In section 2, the structures for the liquid state are discussed, which show the interesting semiconductor-metal transition depending on their temperatures and components. In section 3, the structure for the amorphous states are discussed. Especially, some of chalcogens and chalcogenides present the photostructural change, which is important industrial application. In section 4, the structures of nanosized state, nanoparticles and isolated chain confined into the narrow channel, are discussed. The studies of the nanoparticle and the isolated chain reveal the alternative role between the intrachain covalent bonds and the interchain interaction.


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