scholarly journals The Allosteric Regulation of Axial/Rhombic Population in a “Type 1” Copper Site: Multi-Edge X-ray Absorption Spectroscopic and Density Functional Studies of Pseudoazurin

2015 ◽  
Vol 88 (12) ◽  
pp. 1642-1652 ◽  
Author(s):  
Takahide Yamaguchi ◽  
Junko Yano ◽  
Vittal K. Yachandra ◽  
Yuko Nihei ◽  
Hiromi Togashi ◽  
...  
Keyword(s):  
Density Functional ◽  
Allosteric Regulation ◽  
X Ray ◽  
Functional Studies ◽  
Copper Site ◽  
Type 1 Copper ◽  
X Ray Absorption

The relative rigidity of the type 1 copper site in azurin, as seen in high resolution X-ray analyses of various forms of the protein.

1991 ◽  
Vol 43 (2-3) ◽  
pp. 162 ◽  
Author(s):  
E.N. Baker ◽  
B.F. Anderson ◽  
K.E. Blackwell ◽  
R.L. Kingston ◽  
G.E. Norris ◽  
...  
Keyword(s):  
High Resolution ◽  
X Ray ◽  
Relative Rigidity ◽  
Copper Site ◽  
Type 1 Copper

scholarly journals Local and electronic structure around Ga in CdTe: evidence of DX- and A-centers

2012 ◽  
Vol 20 (1) ◽  
pp. 166-171
Author(s):  
Vasil Koteski ◽  
Jelena Belošević-Čavor ◽  
Petro Fochuk ◽  
Heinz-Eberhard Mahnke
Keyword(s):  
Density Functional ◽  
Plane Waves ◽  
Lattice Relaxation ◽  
Defect Structures ◽  
Functional Theory ◽  
Edge Structure ◽  
X Ray ◽  
First Time ◽  
X Ray Absorption ◽  
Good Agreement

The lattice relaxation around Ga in CdTe is investigated by means of extended X-ray absorption spectroscopy (EXAFS) and density functional theory (DFT) calculations using the linear augmented plane waves plus local orbitals (LAPW+lo) method. In addition to the substitutional position, the calculations are performed for DX- and A-centers of Ga in CdTe. The results of the calculations are in good agreement with the experimental data, as obtained from EXAFS and X-ray absorption near-edge structure (XANES). They allow the experimental identification of several defect structures in CdTe. In particular, direct experimental evidence for the existence of DX-centers in CdTe is provided, and for the first time the local bond lengths of this defect are measured directly.

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