Multiscale modelling of molecular monolayers adsorbed on silicon

F. Cleri, S. Letardi

Research output: Contribution to journalArticle

3 Citations (Scopus)


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.
Original languageEnglish
Pages (from-to)293 - 300
Number of pages8
JournalApplied Physics A: Materials Science and Processing
Issue number3
Publication statusPublished - Mar 2007
Externally publishedYes


All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Materials Science(all)

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