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.
DFT Atomistic Thermodynamics Applied To Elucidate the Driving Force behind Glutamic Acid Self-Assemblies on Silver (100) Surface
SMERIERI, MARCO;SAVIO, LETIZIA;VATTUONE, LUCA;
2014-01-01
Abstract
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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