NDLI: Graphene quantum dots: effect of size, composition and curvature on their assembly

Content Provider	Royal Society of Chemistry (RSC)
Author	Baumeister, Elizabeth Violi, Angela Elvati, Paolo
Copyright Year	2017
Abstract	Graphene Quantum Dots (GQDs) are a relatively new class of molecules that have ignited tremendous research interest due to their extraordinary and tunable optical, electrical, chemical and structural properties. In this work, we report a molecular-level elucidation of the key mechanisms and physical–chemical factors controlling the assembly and stability of nanostructures formed by GQDs in an aqueous environment, using molecular dynamics simulations. We observe the general tendency to form small aggregates and three recurring configurations, one of them with a single layer of water separating two GQDs. The type and characteristics of the structure are mostly determined by the hydrophobicity of the GQDs as well as the steric hindrance of the dangling groups. The composition of the terminal groups plays a key role in determining the configuration of the GQDs, which is also markedly affected by the formation of clusters. Notably, the aggregated GQDs assume strongly correlated shapes and, in some cases, display a radically different conformation distribution compared to single molecules. This cooperative effect prolongs the lifetime of the GQD configurations and can explain the observed persistence of chiral conformations that are only marginally more stable than their specular images.
Starting Page	17704
Ending Page	17710
Page Count	7
File Format	HTM / HTML PDF
ISSN	20462069
Volume Number	7
Issue Number	29
Journal	RSC Advances
DOI	10.1039/c7ra01029j
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Graphene Chirality Specular reflection Molecular dynamics Conformational isomerism Hydrophobe Steric effects
Content Type	Text
Resource Type	Article
Subject	Chemistry Chemical Engineering

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