Systematic energetics study of graphene nanoflakes: From armchair and zigzag to rough edges with pronounced protrusions and overcrowded bays

Wohner, Natalie; Lam, Pui K.; Sattler, K.

doi:10.1016/j.carbon.2014.11.004

Cited by 7 publications

(4 citation statements)

References 100 publications

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“…In fact, the edge termination plays a crucial role in the optical properties of GQDs [17,[42][43][44][45][46][47]. The edges of the models shown here are dominated by armchair type termination [44,45,47]. HRTEM simulations of these models match well with our experimentally found GQDs.…”

supporting

confidence: 80%

“…Recent applications of this rule revealed their impact on optimal boundary configurations of nanocarbons [38][39][40][41]. In fact, the edge termination plays a crucial role in the optical properties of GQDs [17,[42][43][44][45][46][47]. The edges of the models shown here are dominated by armchair type termination [44,45,47].…”

mentioning

confidence: 87%

“…In order to estimate the dependence of the optical spectrum on the precise edge topology we also investigated GQD with rough edges. Graphene nanoflakes of this kind have been recently analysed by Sattler and coworkers [47]. Figure 1(b) shows such a type of GQD.…”

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confidence: 93%

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Graphene quantum dots with visible light absorption of the carbon core: insights from single-particle spectroscopy and first principles based theory

et al. 2016

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Luminescent carbon nanodots (CND) are a recent addition to the family of carbon nanostructures. Interestingly, a large group of CNDs are fluorescent in the visible spectrum and possess single dipole emitters with potential applications in super-resolution microscopy, quantum information science, and optoelectronics. There is a large diversity of CND's size as well as a strong variability of edge topology and functional groups in real samples. This hampers a direct comparison of experimental and theoretical findings that is necessary to understand the unusual photophysics of these systems. Here, we derive atomistic models of finite sized (<2.5 nm) CNDs from high resolution transmission electron microscopy (HRTEM) which are studied using approximate time-dependent density functional theory. The atomistic models are found to be primarily two-dimensional (2D) and can hence be categorised as graphene quantum dots (GQD). The GQD model structures that are presented here show excitation energies in the visible spectrum matching previous single GQD level photoluminescence studies. We also present the effect of edge hydroxyl and carboxyl functional groups on the absorption spectrum. Overall, the study reveals the atomistic origin of CNDs photoluminescence in the visible range. REVISED

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confidence: 80%

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confidence: 87%

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Graphene quantum dots with visible light absorption of the carbon core: insights from single-particle spectroscopy and first principles based theory

et al. 2016

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“…These are disturbances of the lattice structure, such as point (e.g., Stone-Wales defect, single or multiple vacancies) or one-dimensional defects (e.g., dislocation-like defects, defective edges), which change the electronic, thermal, optical, and mechanical properties of the material [ 111 ]. Introduction of “bays” or protrusions into CNTs topology reduces their stability and can lead to changes in structure energy or cause destabilization (e.g., sheet bending) [ 112 ]. Not all defects are unintended.…”

Section: Resultsmentioning

confidence: 99%

Can an InChI for Nano Address the Need for a Simplified Representation of Complex Nanomaterials across Experimental and Nanoinformatics Studies?

et al. 2020

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Chemoinformatics has developed efficient ways of representing chemical structures for small molecules as simple text strings, simplified molecular-input line-entry system (SMILES) and the IUPAC International Chemical Identifier (InChI), which are machine-readable. In particular, InChIs have been extended to encode formalized representations of mixtures and reactions, and work is ongoing to represent polymers and other macromolecules in this way. The next frontier is encoding the multi-component structures of nanomaterials (NMs) in a machine-readable format to enable linking of datasets for nanoinformatics and regulatory applications. A workshop organized by the H2020 research infrastructure NanoCommons and the nanoinformatics project NanoSolveIT analyzed issues involved in developing an InChI for NMs (NInChI). The layers needed to capture NM structures include but are not limited to: core composition (possibly multi-layered); surface topography; surface coatings or functionalization; doping with other chemicals; and representation of impurities. NM distributions (size, shape, composition, surface properties, etc.), types of chemical linkages connecting surface functionalization and coating molecules to the core, and various crystallographic forms exhibited by NMs also need to be considered. Six case studies were conducted to elucidate requirements for unambiguous description of NMs. The suggested NInChI layers are intended to stimulate further analysis that will lead to the first version of a “nano” extension to the InChI standard.

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Hydrogenation of graphene nanoflakes and C–H bond dissociation of hydrogenated graphene nanoflakes: a density functional theory study

et al. 2017

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Systematic energetics study of graphene nanoflakes: From armchair and zigzag to rough edges with pronounced protrusions and overcrowded bays

Cited by 7 publications

References 100 publications

Graphene quantum dots with visible light absorption of the carbon core: insights from single-particle spectroscopy and first principles based theory

Graphene quantum dots with visible light absorption of the carbon core: insights from single-particle spectroscopy and first principles based theory

Can an InChI for Nano Address the Need for a Simplified Representation of Complex Nanomaterials across Experimental and Nanoinformatics Studies?

Hydrogenation of graphene nanoflakes and C–H bond dissociation of hydrogenated graphene nanoflakes: a density functional theory study

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