Molecular nano-arches on silicon

• Published in: Surface science Vol. 601; no. 15; pp. 3202 - 3206
• Main Author: Dobrin, S.
• Format: Journal Article
• Language: English
• Published: Lausanne Elsevier B.V 01.08.2007; Amsterdam Elsevier Science; New York, NY
• Subjects: Chlorobenzene; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Cross-disciplinary physics: materials science; rheology; Density functional theory (DFT); Exact sciences and technology; Molecular nanostructures; Physics; Silicon surface; Chlorobenzene; Molecular nanostructures; Silicon surface; Density functional theory (DFT); Density functional method; Silicon; Nanostructures
• ISSN: 0039-6028; 1879-2758
• DOI: 10.1016/j.susc.2007.05.031

The formation of molecular nano-arches on the Si(1 1 1)-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].