Plasma‐surface interactions are in general highly complex due to the interplay of many
concurrent processes. Molecular dynamics simulations provide insight in some of these …

Reactive molecular dynamics (RMD) implementations equipped with force field approaches
to simulate both the time evolution as well as chemical reactions of a broad class of …

Both cluster and extended slab models for the bare Si (001) surface and for acetylene
chemisorbed on that surface were studied by various theoretical methods. Our calculations …

Previous profile evolution studies of plasma-assisted etch processes have shown that ions
scattered from sidewalls can lead to microtrench formation on the bottom of an etched …

The development of a Tersoff-type empirical interatomic potential energy function (PEF) for
the Si–C–F system is reported. As a first application of this potential, etching of a: Si by CF …

We present a realistic simulation of the reaction of fluorine with Si (100). Isothermal
molecular dynamics simulations, using an analytic many-body potential fit to first-principles …

We report first-principles electronic-structure calculations related to the initial fluorination of
the Si (100)-2× 1 surface. Embedded finite silicon clusters are used to model an extended Si …

Classical trajectory calculations were employed to study the reaction of acetylene with dimer
sites on the Si (100) surface at 105 K. Two types of potential energy functions were …

This Report reviews the use of molecular-beam reactive scattering to study the surface
reactions of gas molecules on semiconductors which have relevance to microelectronic …

Numerous profile evolution simulation studies strongly suggest that ions reflecting with
glancing angles from etched feature sidewalls are responsible for microtrench formation at …