Surface nano-patterning through styrene adsorption on Si(100)

Details Surface nano-patterning through styrene adsorption on Si(100) Surface nano-patterning through styrene adsorption on Si(100)

2005-07-27

arxiv.org/abs/cond-mat/0507635v1

Phys. Rev. B 73, 125420 (2006) .

Physics

Condensed Matter

Soft Condensed Matter

19 pages (preprint), 4 figures, supplementary material

Scientific paper

10.1103/PhysRevB.73.125420

We present an ab initio study of the structural and electronic properties of styrene molecules adsorbed on the dimerized Si(100) surface at different coverages, ranging from the single-molecule to the full monolayer. The adsorption mechanism primarily involves the vinyl group via a [2+2] cycloaddition process that leads to the formation of covalent Si-C bonds and a local surface derelaxation, while it leaves the phenyl group almost unperturbed. The investigation of the functionalized surface as a function of the coverage (e.g. 0.5 -- 1 ML) and of the substrate reconstruction reveals two major effects. The first results from Si dimer-vinyl interaction and concerns the controlled variation of the energy bandgap of the interface. The second is associated to phenyl-phenyl interactions, which gives rise to a regular pattern of electronic wires at surface, stemming from the pi-pi coupling. These findings suggest a rationale for tailoring the surface nano-patterning of the surface, in a controlled way.

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