Computational prediction of L_{3} EXAFS spectra of gold nanoparticles from classical molecular dynamics simulations

Computational prediction of L_{3} EXAFS spectra of gold nanoparticles from classical molecular dynamics simulations

We present a computational approach for the simulation of extended x-ray absorption fine structure (EXAFS) spectra of nanoparticles directly from molecular dynamics simulations without fitting any of the structural parameters of the nanoparticle to experimental data. The calculation consists of two...

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Bibliographic Details
Main Authors: Roscioni, Otello Maria (Author), Zonias, Nicholas (Author), Price, Stephen W.T (Author), Russell, Andrea E. (Author), Comaschi, Tatiana (Author), Skylaris, Chris-Kriton (Author)
Format: Article
Language:English
Published: 2011-03-15.
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