Dissociation path competition of radiolysis ionization-induced molecule damage under electron beam illumination.

ABSTRACT: Radiolysis ionization under electron beam illumination induces dissociation and damage of organic and biological molecules; thus, it is impossible to image the related materials by transmission electron microscopy (TEM). To understand the atomistic mechanism of radiolysis damage, we developed a systematical procedure based on real-time time-dependent density functional theory (rt-TDDFT) for simulating the radiolysis damage processes of molecules; this procedure can describe the ionization cross sections of the electronic states and the fast dissociation processes caused by hot carrier cooling and the Auger decay on deep levels. For the radiolysis damage of C2H6O2, our simulation unexpectedly showed that there is strong competition among three different dissociation paths, including fast di

SUBMITTER: Cai Z 

PROVIDER: S-EPMC7020931 | biostudies-literature | 2019 Dec

REPOSITORIES: biostudies-literature