▪ Abstract This review is about understanding and controlling organic molecular adsorption
on silicon. The goal is to provide a microscopic picture of structure and bonding in covalently …

Methods for the incorporation of organic functionality onto semiconductor surfaces have
seen immense progress in recent years. Of the multiple methods developed, the direct …

The efficient separation of C2H2/CO2 is a challenging problem due to their similar physical
properties. This is in addition to the risk of explosion when pressuring C2H2 over 2.07 bar …

Over the last three decades reactions of organic and organometallic compounds on silicon
surfaces have been of great interest. This interest has been fueled by potential applications …

The development and first applications of a new periodic energy decomposition analysis
(pEDA) scheme for extended systems based on the Kohn-Sham approach to density …

We have investigated the room temperature adsorption of methylamine, dimethylamine and
trimethylamine using density functional theory (DFT) and multiple internal reflection Fourier …

Adsorption geometries and vibrational modes of C 2 H 2 on the Si (001) surface are studied
by means of density-functional theory within the generalized gradient approximation. By …

The reaction of acetylene and ethylene on the Si (001) surface is investigated by first-
principles density-functional calculations within the generalized-gradient approximation. We …

Recent STM measurements and electronic structure calculations have revealed that the Si
(001)/acetylene surface is far more complex than previously assumed, with there being at …

The cycloaddition chemistry of several representative unsaturated hydrocarbons (1, 3-
butadiene, benzene, ethylene, and acetylene) and a heterocyclic aromatic (thiophene) on a …