Nanoarches on silicon surface

The formation of molecular nano-arches on the Si(111)-7 · 7 surface was modeled using density functional theory (DFT). It has been

suggested, based on the calculations, that the arches are formed by molecular dimers of chlorobenzene at near-monolayer coverages.

Molecules of the dimer are covalently bound to two silicon adatoms and to each other thereby forming a molecular arch on the surface.

The structure of the molecular dimer was calculated at the B3LYP/6-31G(d) level of theory. The dimers were found to be stable at room

temperature, and to form a near-monolayer coverage, which has been observed in the experiment [X.H. Chen, Q. Kong, J.C. Polanyi,

D. Rogers, S. So, Surf. Sci. 340 (1995) 224; Y. Cao, J.F. Deng, G.Q. Xu, J. Chem. Phys. 112 (2000) 4759].

This work was published in: “Molecular nano‑arches on silicon”. S. Dobrin. Surf. Sci., 601 (2007) 3202