We used a combination of ab-initio force relaxation and empirical molecular dynamics simulations to study the atomic structure of a dense monolayer of benzene- or anthracene-terminated alkyl chains chemisorbed onto a (100) Si surface. We find a transition to a free-rotor phase at about 400 K, with the chains rising to a nearly perpendicular orientation to the surface. At the same temperature, other internal degrees of freedom of the molecules are activated. Above the transition an increase in free-surface roughness is observed. We compare our findings to experimental results of the synthesis of self-assembled monolayers as molecular current rectifiers in silicon-integrated nanoscale electronics. © Springer-Verlag 2007.
|Pages (from-to)||293 - 300|
|Number of pages||8|
|Journal||Applied Physics A: Materials Science and Processing|
|Publication status||Published - Mar 2007|
All Science Journal Classification (ASJC) codes
- Materials Science(all)
Cleri, F., & Letardi, S. (2007). Multiscale modelling of molecular monolayers adsorbed on silicon. Applied Physics A: Materials Science and Processing, 86(3), 293 - 300. https://doi.org/10.1007/s00339-006-3762-2