Improved ab initio calculations of amplitude and phase functions for extended x-ray absorption fine structure spectroscopy

1988 ◽  
Vol 110 (12) ◽  
pp. 3763-3768 ◽  
Author(s):  
A. G. McKale ◽  
B. W. Veal ◽  
A. P. Paulikas ◽  
S. K. Chan ◽  
G. S. Knapp
Keyword(s):  
Fine Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
X Ray ◽  
Absorption Fine ◽  
Phase Functions ◽  
X Ray Absorption

scholarly journals Surface Structure of CdSe Nanorods Revealed by Combined X-ray Absorption Fine Structure Measurements and ab Initio Calculations

2007 ◽  
Vol 111 (1) ◽  
pp. 75-79 ◽  
Author(s):  
Deborah M. Aruguete ◽  
Matthew A. Marcus ◽  
Liang-shi Li ◽  
Andrew Williamson ◽  
Sirine Fakra ◽  
...  
Keyword(s):  
Fine Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Surface Structure ◽  
X Ray ◽  
Absorption Fine ◽  
X Ray Absorption ◽  
Cdse Nanorods

Accurate determination of the As(v) coordination environment at the surface of ferrihydrite using synchrotron extended X-ray absorption fine structure spectroscopy and ab initio Debye–Waller factors

2019 ◽  
Vol 6 (8) ◽  
pp. 2441-2451
Author(s):  
Shaofeng Wang ◽  
Guoqing Zhang ◽  
Jinru Lin ◽  
Xin Wang ◽  
Yongfeng Jia
Keyword(s):  
Fine Structure ◽  
Ab Initio ◽  
Accurate Determination ◽  
Coordination Environment ◽  
X Ray ◽  
Absorption Fine ◽  
Mononuclear Complexes ◽  
X Ray Absorption

The synchrotron EXAFS fitting using ab initio Debye–Waller factors suggests that ferrihydrite adsorbs arsenate dominantly via monodentate mononuclear complexes.

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