Interaction of molecules on Si(100)

Abstract

The interactions between pairs of C 60 molecules adsorbed upon the Si (100) surface have been studied via a series of DFT calculations. Configurations which have the fullerene cage located within the dimer trench bonded to four dimers (t4) have been investigated, as these have previously been found to be among the most stable for the C 60 molecule. These t4 configurations are explored with all possible pairs of fullerene configuration combinations considered. We have looked at two distinct groups of separation distances between the two C 60 molecules. These have the fullerene bonding sites as either adjacent to one another or separated by one Si surface dimer. Comparisons between the two groups confirm the trend of the combinations becoming more favourable at a greater fullerene separation. In the systems with adjacent bonding sites the combined pair of fullerenes were in general less favourable than the two isolated cases. At the longer fullerene separation distance this trend was reversed. The longer fullerene separation distance reflects the experimental separation observed by Moriarty et al. [1].

Plato: A localised orbital based density functional theory code

“…Plato was used in the first ab-initio studies of the bonding of C 60 molecules to the Si (100) surface that allowed for atomic relaxation [44,45]. Subsequently it has been used to study the adhesion of C 82 molecules and endohedral C 60 molecules and the interaction between C 60 molecules on the Si (100) surface [46,47,48]. In these studies TNDP basis sets were employed, which massively reduced the basis set superposition error to the point where such corrections were unnecessary.…”

Molecular Dissociation on the SiC(0001) 3×3 Surface

“…In contrast, the Si(001) surface has a more uniform density of states at the surface along the dimer rows; this allows adsorption at a variety of different sites. Many organic molecules undergo cycloaddition reactions, in which the π bond of a molecule, such as ethylene (C 2 H 4 ), maleic anhydride, styrene, benzene, biphenyl, hexaphenyl, coronene, or C 60 , reacts with the Si−Si dimer of the silicon surface. Again, oxygen dissociates on Si(100) 2×1, as does 1,4‐dichlorobenzene .…”