Surface Coulomb explosions: The influence of initial charge distributions

Abstract

Using molecular dynamics simulations, we have studied the Coulomb explosion processes on silicon surfaces. Three different initial shapes of ion distributions are used to model the possible localized charge distributions generated in highly charged ion (HCI)-surface impact. The three distinct distributions include a hemispherical, a flat disk, and a long and thin cylindrical geometrical. At t = 0, 100 singly-charged Si ions are embedded in the Si(111) surfaces. In about 100 fs, the strong repulsive electrostatic forces in these three systems cause Coulomb explosions and thus create three different shapes of craters on the surfaces. All simulations are carried to 1.6 ps, at which point the size and shape of the craters are nearly stabilized. The detailed analysis of the ejected ions, atoms, and the substrates reveals the dynamical consequences of the different initial conditions. For these 100 ions, the differences in the total number of the ejected particles, ranging from 245 to 317 particles, appear to be determined by the initial shape of the ionized region and not by the initial repulsive energy restored in the charged region. Contrary to intuition, a long and thin cylindrical distribution is the most efficient pattern for ejecting particles. The underlying mechanism is that ions with this initial configuration transfer more energy to the surrounding atoms. In all three cases, the number of ejected neutral particles are much greater then the number of ions (6–10 times as many atoms as ions). Among the ejected particles, a small percent of particles are found to return the surface at a later time. The angular distribution of ejected particles are also analyzed. While the differences in the distributions of polar angle of the Si atoms of the three configurations is small, the differences in distributions of the ions portray a strong shape dependence in the polar angle.