Vibrational analysis of x-ray absorption fine structure thermal factors by ab initio molecular dynamics: The Zn(II) ion in aqueous solution as a case study

2011 ◽  
Vol 134 (7) ◽  
pp. 074504 ◽  
Author(s):  
Nadia Rega ◽  
Giuseppe Brancato ◽  
Alessio Petrone ◽  
Pasquale Caruso ◽  
Vincenzo Barone
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Fine Structure ◽  
Ab Initio ◽  
Vibrational Analysis ◽  
Ab Initio Molecular Dynamics ◽  
X Ray ◽  
Absorption Fine ◽  
X Ray Absorption

scholarly journals Study of High-Temperature Behaviour of ZnO by Ab Initio Molecular Dynamics Simulations and X-ray Absorption Spectroscopy

Materials ◽  
2021 ◽  
Vol 14 (18) ◽  
pp. 5206
Author(s):  
Dmitry Bocharov ◽  
Inga Pudza ◽  
Konstantin Klementiev ◽  
Matthias Krack ◽  
Alexei Kuzmin
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Mean Square ◽  
Structural Anisotropy ◽  
X Ray ◽  
Temperature Dependences ◽  
Dynamics Simulations ◽  
X Ray Absorption

Wurtzite-type zinc oxide (w-ZnO) is a widely used material with a pronounced structural anisotropy along the c axis, which affects its lattice dynamics and represents a difficulty for its accurate description using classical models of interatomic interactions. In this study, ab initio molecular dynamics (AIMD) was employed to simulate a bulk w-ZnO phase in the NpT ensemble in the high-temperature range from 300 K to 1200 K. The results of the simulations were validated by comparison with the experimental Zn K-edge extended X-ray absorption fine structure (EXAFS) spectra and known diffraction data. AIMD NpT simulations reproduced well the thermal expansion of the lattice, and the pronounced anharmonicity of Zn–O bonding was observed above 600 K. The values of mean-square relative displacements and mean-square displacements for Zn–O and Zn–Zn atom pairs were obtained as a function of interatomic distance and temperature. They were used to calculate the characteristic Einstein temperatures. The temperature dependences of the O–Zn–O and Zn–O–Zn bond angle distributions were also determined.

Hydrogen and Higher Shell Contributions in Zn2+, Ni2+, and Co2+Aqueous Solutions:  An X-ray Absorption Fine Structure and Molecular Dynamics Study

2002 ◽  
Vol 124 (9) ◽  
pp. 1958-1967 ◽  
Author(s):  
Paola D'Angelo ◽  
Vincenzo Barone ◽  
Giovanni Chillemi ◽  
Nico Sanna ◽  
Wolfram Meyer-Klaucke ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Fine Structure ◽  
Aqueous Solutions ◽  
X Ray ◽  
Absorption Fine ◽  
X Ray Absorption
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