DFT atomistic thermodynamics applied to elucidate the driving force behind glutamic acid self-assemblies on silver (100) surface

Dominique Costa (Corresponding author), Marco Smerieri, Ionut Tranca, Letizia Savio, Luca Vattuone, Frederik Tielens (Corresponding author)

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6 Citations (Scopus)


What is the driving force behind the self-assembly of molecules on a surface? Why can different organizations of an assembly coexist under the same conditions? The coexistence of two experimentally observed complex phases of glutamic acid on Ag(100) is discussed using a detailed atomistic thermodynamics approach based on periodic DFT electronic energies. The interplay between bond formation and loss of degrees of freedom, corresponding to the enthalpy−entropy balance, is used to explain in detail and quantitatively the subtle equilibrium between the two differently organized self-assemblies.
Original languageEnglish
Pages (from-to)29874-29879
Number of pages6
JournalJournal of Physical Chemistry C
Publication statusPublished - 26 Nov 2014



  • DFT
  • thermodynamics
  • enthalpy
  • entropy
  • molecule
  • biomolecule

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