DFT Atomistic Thermodynamics Applied To Elucidate the Driving Force behind Glutamic Acid Self-Assemblies on Silver (100) Surface - Sorbonne Université Accéder directement au contenu
Article Dans Une Revue Journal of Physical Chemistry C Année : 2014

DFT Atomistic Thermodynamics Applied To Elucidate the Driving Force behind Glutamic Acid Self-Assemblies on Silver (100) Surface

Marco Smerieri
  • Fonction : Auteur
Ionut Tranca
  • Fonction : Auteur
Letizia Savio
  • Fonction : Auteur
Luca Vattuone
  • Fonction : Auteur

Résumé

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.

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Matériaux
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Dates et versions

hal-01275059 , version 1 (16-02-2016)

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Citer

Dominique Costa, Marco Smerieri, Ionut Tranca, Letizia Savio, Luca Vattuone, et al.. DFT Atomistic Thermodynamics Applied To Elucidate the Driving Force behind Glutamic Acid Self-Assemblies on Silver (100) Surface. Journal of Physical Chemistry C, 2014, 118 (51), pp.29874-29879. ⟨10.1021/jp509249x⟩. ⟨hal-01275059⟩
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