Structural and Electrical Properties of Molecule-Linked Gold Nanoparticle Assemblies - A Single Interface Model
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Strukturelle und elektrische Eigenschaften von molekülverbundenen Gold-Nanopartikel-Anordnungen – Ein Einzelschnittstellenmodell
Staats- und Universitätsbibliothek Hamburg Carl von Ossietzky
Erscheinungsjahr:
2024
Medientyp:
Text
Schlagworte:
Nanoparticle
Gas Sensor
MD Simulation
Density Functional Theory
540: Chemie
35.11: Quantenchemie, chemische Bindung
Gold
Nanopartikel
Gassensor
Molekulardynamik
Dichtefunktionalformalismus
ddc:540:
Gold
Nanopartikel
Gassensor
Molekulardynamik
Dichtefunktionalformalismus
Beschreibung:
In this thesis an atomistic, single flat particle-particle interface model is applied to investigate the fundamental properties of gold nanoparticle (GNP) assemblies. Using reactive force field molecular dynamics simulations and a tight-binding density functional theory approach, ligand distributions, interparticle distances, and conductance in GNP systems stabilized with various alkanedithiol and alkanemonothiol ligands are examined. The studies are conducted both in the absence of analyte molecules and after their adsorption. Additionally, the work explores the potential of organic radicals as alternative sensing ligands by analyzing their fundamental properties in single-molecule junctions through density functional theory calculations.