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

Dominique Costa; Marco Smerieri; Ionut Tranca; Letizia Savio; Luca Vattuone; Frederik Tielens

doi:10.1021/jp509249x

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)

Inorganic Materials & Catalysis

Research output: Contribution to journal › Article › Academic › peer-review

8 Citations (Scopus)

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.

Original language	English
Pages (from-to)	29874-29879
Number of pages	6
Journal	Journal of Physical Chemistry C
Volume	118
DOIs	https://doi.org/10.1021/jp509249x
Publication status	Published - 26 Nov 2014

Keywords

DFT
thermodynamics
enthalpy
entropy
molecule
biomolecule

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10.1021/jp509249x

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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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T1 - DFT atomistic thermodynamics applied to elucidate the driving force behind glutamic acid self-assemblies on silver (100) surface

AU - Costa, Dominique

AU - Smerieri, Marco

AU - Tranca, Ionut

AU - Savio, Letizia

AU - Vattuone, Luca

AU - Tielens, Frederik

PY - 2014/11/26

Y1 - 2014/11/26

N2 - 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.

AB - 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.

KW - DFT

KW - thermodynamics

KW - enthalpy

KW - entropy

KW - molecule

KW - biomolecule

U2 - 10.1021/jp509249x

DO - 10.1021/jp509249x

M3 - Article

SN - 1932-7447

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SP - 29874

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JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

ER -

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

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Keywords

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