Related papers: Reactive molecular dynamics simulations of organom…
Irradiation-driven fragmentation and chemical transformations of molecular systems play a key role in nanofabrication processes where organometallic compounds break up due to the irradiation with focused particle beams. In this study,…
Irradiation-driven fragmentation and chemical transformations of organometallic molecules play a central role in nanofabrication techniques based on the use of focused charged-particle beams. In this paper, the electron irradiation-induced…
The latest molecular data - potential energy curves and Rydberg$/$valence interactions - characterizing the super-excited electronic states of CO are reviewed, in order to provide inputs for the study of their fragmentation dynamics.…
The development of intense high-energy radiation sources and the improvement of techniques for detecting charged fragments have made possible experiments on multiple ionization of a molecule with registration of the momentum and charge of…
Tight binding molecular dynamics simulations, with a non orthogonal basis set, are performed to study the fragmentation of carbon fullerenes doped with up to six silicon atoms. Both substitutional and adsorbed cases are considered. The…
Tungsten and cobalt carbonyls adsorbed on a substrate are typical starting points for the electron beam induced deposition of tungsten or cobalt based metallic nanostructures. We employ first principles molecular dynamics simulations to…
Numerical simulations of Aluminum (Al) and Tungsten (W) granular composite rings under various dynamic loading conditions caused by explosive loading were examined. Three competing mechanisms of fragmentation were observed: a continuum…
Electron beam induced deposition with tungsten hexacarbonyl W(CO)6 as precursors leads to granular deposits with varying compositions of tungsten, carbon and oxygen. Depending on the deposition conditions, the deposits are insulating or…
Fragmentation of highly charged molecular ions or clusters consisting of more than two atoms can proceed in an onestep synchronous manner where all bonds break simultaneously or sequentially by emitting one ion after the other. We separated…
The radiation-induced damages in bio-molecules are ubiquitous processes in radiotherapy, radio-biology and critical to space-projects. In this study we present a precise quantification of the fragmentation mechanisms of deoxyribonucleic…
We report on the fragmentation dynamics of triply charged, diatomic, molecular ions of NO and CO. Dissociative fragmentation after multiple ionization of NO and CO is studied under the impact of 200 keV proton beam using recoil-ion momentum…
Detonation of a three-dimensional reactive non-isotropic molecular crystal is modeled using molecular dynamics simulations. The detonation process is initiated by an impulse, followed by the creation of a stable fast reactive shock wave.…
Understanding the quantum dynamics of strongly coupled molecule-cavity systems remains a significant challenge in molecular polaritonics. This work develops a comprehensive self-consistent model simulating electromagnetic interactions of…
In order to improve our understanding of the kinetics of the cometary coma, theoretical studies of the major reactive collisions in these environments are needed. Deep in the collisional coma, inelastic collisions between thermal electrons…
Branching ratios for fragmentation channels of important meta- and unstable species are essential for a molecular-level characterization of atmospheric chemistry. Here, the molecular product channels for the decomposition dynamics of the…
Tungsten (W) is the leading candidate material for plasma-facing components in fusion reactors, yet its upper operational temperature is limited by premature grain growth and recrystallization processes. Irradiation adds further…
The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The…
We report a combined experimental and theoretical study on the formation of O2+ by electronimpact double ionization and fragmentation of carbon dioxide (CO2) molecule. Through fragment ions and electron coincidence momentum imaging, we…
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…
The fragmentation of molecular cations following inner-shell decay processes in molecules containing heavy elements underpins the x-ray damage effects observed in x-ray scattering measurements of biological and chemical materials, as well…