Physics – Condensed Matter – Materials Science
Scientific paper
2008-08-08
Europhysics Letters 85 (2009) 18005, Europhysics Letters 88 (2009) 29901
Physics
Condensed Matter
Materials Science
6 pages, 5 figures. Several major modifications. Revised version as accepted in EPL. Corrected figures 4 and 5, corresponding
Scientific paper
10.1209/0295-5075/85/18005
Radiation damage is an unavoidable process when performing structural investigations of biological macromolecules with X-ray sources. In crystallography this process can be limited through damage distribution in a crystal, while for single molecular imaging it can be outrun by employing short intense pulses. Secondary electron generation is crucial during damage formation and we present a study in urea, as model for biomaterial. From first principles we calculate the band structure and energy loss function, and subsequently the inelastic electron cross section in urea. Using Molecular Dynamics simulations, we quantify the damage and study the magnitude and spatial extent of the electron cloud coming from an incident electron, as well as the dependence with initial energy.
Bultmark Fredrik
Caleman Carl
Gabrysch M.
Hajdu Janos
Klintenberg Mattias
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