Adsorption of hydrogen atoms on the Si(100)-2×1 surface: implications for the H2 desorption mechanism

Ab Initio Structure and Energetics for the Molecular and Dissociative Adsorption of NH3 on Si(100)-2 × 1

“…To model a dimer on the Si(100)-2 × 1 surface, we use a Si 9 H̄ 12 cluster which has been used successfully in previous work to model localized bonding on this surface. − This cluster is comprised of nine Si atoms embedded in H̄'s (siligens), which are hydrogen atoms modified to have the electronegativity of bulk Si. , There are two surface layer Si atoms representing the dimer, four second layer Si atoms, two third layer Si atoms, and one fourth layer Si atom. The terminating siligens are fixed in bulk Si tetrahedral directions at an optimized Si−H̄ bond length of 1.729 Å .…”

Investigation the effect of porosity on corrosion of macroporous silicon in 1.0M sodium hydroxide solution using weight loss measurements, electrochemical methods and scanning electron microscope

“…The m 1 -m 3 also increases with t and follows the linear equation of m 1 -m 3 =132.1+10.66t (R=0.9983). Si-Si bonds [27,[28][29][30] . It is needed to stress that the higher the porosity of macroporous silicon is, the more Si-H bonds are on porous layer [27,[28][29][30] , which contributes to explaining the fact that the corrosion rate increases with porosity increasing.…”

Heterogeneous reaction mechanisms and kinetics relevant to the CVD of semiconductor materials

“…The "unusual" first order kinetics have also been explained by a pre-pairing mechanism where the monohydride species tend to pair up due to energetic reasons. Boland [35] obtained direct experimental evidence for Si-H prepairing using STM, while Carter [36] used quantum mechanical calculations on small Si clusters to show that Si-H pairing was energetically favored over two isolated Si-H species.…”

“…However, it can be difficult to show that the small size of the cluster does not introduce gross errors ("edge effects") in the calculations. As an example, the mechanism for H2 resorption from the Si(100)2x 1 H surface has been studied by several groups using electronic structure calculations [36,37,[61][62][63]. Unfortunately, different levels of theory and other assumptions in these calculations lead to fundamentally different conclusions about the desorption mechanism.…”