A comparison between MD- and EXAFS-extracted structural data for ternary RbBrl – xIx

• Autorzy: Bosko J. , Rybicki J. , Witkowska A. , Principi E.

Identyfikatory

DOI

10.12921/cmst.2002.08.02.07-12

• Języki publikacji: EN

Abstrakty

EN

The structure of ternary salts of the composition RbBr1-xIx, x = 0.0, 0.1, 0.2, 0.4, 0.6, 0.8, 0.9 and 1.0 is discussed. In particular, a comparison is made of the structural results obtained from an X-ray absorption spectroscopy (XAS) experiment and the corresponding data obtained in classical molecular dynamics (MD) simulations. In MD simulations, realized in the isobaric-isothermal (NpT) ensemble, the Dixon and Sangster's potential parameterisation (M. Dixon and M. J. L. Sangster, J. Phys. C: Solid State Phys., 9, 3381 (1976)) has been applied. The ability of the theoretical model of interatomic interaction to reproduce the structural properties observed in the EXAFS experiment is critically discussed.

Słowa kluczowe

EN

X-ray absorption spectroscopy; XAS; classical molecular dynamics simulations; MD simulations; isobaric-isothermal (NpT)

• Wydawca: Institute of Bioorganic Chemistry Scientific Publishers OWN, Polish Academy of Sciences
• Czasopismo: Computational Methods in Science and Technology
• Rocznik: 2002
• Tom: Vol. 8, nr 2
• Strony: 7--12
• Opis fizyczny: Bibliogr. 12 poz., rys.

Twórcy

autor

Bosko J.

• Faculty of Applied Physics and Mathematics, Gdańsk University of Technology, Narutowicza 11/12, 80-952 Gdańsk, Poland

autor

Rybicki J.

• Faculty of Applied Physics and Mathematics, Gdańsk University of Technology, Narutowicza 11/12, 80-952 Gdańsk, Poland
• TASK Computer Centre, Gdańsk University of Technology, Narutowicza 11/12, 80-952 Gdańsk, Poland

autor

Witkowska A.

• Faculty of Applied Physics and Mathematics, Gdańsk University of Technology, Narutowicza 11/12, 80-952 Gdańsk, Poland
• TASK Computer Centre, Gdańsk University of Technology, Narutowicza 11/12, 80-952 Gdańsk, Poland

autor

Principi E.

• INFM UdR Camerino, Istituto di Fisica, Universita di Camerino, via Madonna delle Careen, Camerino (MC), Italia

Bibliografia

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• [10] M. Dixon, M. J. L. Sangster, J. Phys. C: Solid State Phys., 9, 3381 (1976).
• [11] http://www.dl.ac.uk/TCSC/Software/DL_POLY/main.html
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