Using constrained ab initio molecular dynamics, we investigate the reaction of the O 2
molecule at the S i (100)-S i O 2 interface during Si oxidation. The reaction proceeds …

The attachment of poly (ethylene glycol) to porous Si surfaces via Si–C bonds using simple
chemical techniques and commercially available starting materials is described. Poly …

The adsorption of atomic oxygen and nitrogen on the β-cristobalite (100) surface is
investigated from first principles density functional calculations within the generalized …

In this paper, we present results of a comparative computational study of silicon oxide
interfaces with (100),(111), and (110) silicon surfaces. Density functional theory (DFT) in the …

Using the first-principles calculation, the diffusion path is explored in the Si emission from
the interface into the Si oxide surface during the Si oxidation process, by assuming that the …

The incorporations and migrations of the atomic oxygen in the topmost layer Si (100)-p (2×
2) silicon surface, are investigated theoretically using density functional theory. We show …

This work aims at addressing the issue of the optical signature of peroxy bridges by using
first-principles methods that combine density functional theory, GW (where G and W stand …

The mechanism of Si pillar thermal oxidation is considered. The Si emission is discussed in
the oxidation of three-dimensional structures, which must be fundamentally important to …

We model the fundamental kinetic processes occurring during silicon oxidation at the atomic
scale. We first focus on the diffusion of the neutral O 2 molecule through the oxide layer. By …

The tendency of oxygen interstitials to diffuse and segregate to the Si: Hf O 2 interface is
evaluated by performing first principles interstitial formation and migration energy …