Molecular thin films on solid surfaces: Mechanisms of melting

Haijun Feng, Kelly E. Becker, Jian Zhou, Kristen A. Fichthorn

Research output: Contribution to journalArticlepeer-review

4 Scopus citations


We use molecular dynamics simulations to study the melting of pentane and hexane monolayers adsorbed on the basal plane of graphite. For both of these systems, the temperature-dependent structures and the melting temperatures agree well with experiment. A detailed analysis reveals that a mechanism involving the promotion of molecules to the second layer underlies melting in these systems. In the second-layer promotion mechanism, a small fraction of molecules transition into the second layer around the melting temperature, leaving vacant space in the first layer to facilitate disordering. The second-layer promotion mechanism arises because of the weaker molecule-surface interaction in our study than that in previous studies. The weaker molecule-surface interaction is consistent with experimental temperature-programmed desorption studies.

Original languageEnglish (US)
Pages (from-to)7382-7392
Number of pages11
Issue number19
StatePublished - May 15 2012

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Spectroscopy
  • Electrochemistry


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