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

被引：5

作者：

Costa, Dominique ^{[1
]}

Smerieri, Marco ^{[2
]}

Tranca, Ionut ^{[3
]}

Savio, Letizia ^{[2
]}

Vattuone, Luca ^{[2
,4
]}

Tielens, Frederik

机构：

[1] Chim ParisTech, ENSCP, Inst Rech Chim Paris, F-75005 Paris, France

[2] IMEM CNR, I-16146 Genoa, Italy

[3] Univ Genoa, Dipartimento Fis, I-16146 Genoa, Italy

[4] Univ Bonn, Mulliken Ctr Theoret Chem, Inst Phys & Theoret Chem, D-53115 Bonn, Germany

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2014年 / 118卷 / 51期

关键词：

METAL-SURFACES; AB-INITIO; ULTRASOFT PSEUDOPOTENTIALS; ADSORPTION FOOTPRINTS; (S)-GLUTAMIC ACID; AMINO-ACIDS; L-LYSINE; AU(111); CU(110); WATER;

D O I：

10.1021/jp509249x

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：29874 / 29879

页数：6

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