Flavonols on graphene: a DFT insight

García, Gregorio; Aparício, Santiago

doi:10.1007/s00214-015-1660-4

Cited by 8 publications

(8 citation statements)

References 62 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…13,21 In a previous work, we assessed the adsorption of some flavonols onto the graphene surface through density functional theory (DFT) simulations. 30 Graphene is an allotrope of carbon, where carbon atoms have sp 2 hybridization in a bidimensional (2D) honeycomb structure, [31][32][33] which is being used in a wide range of applications, such as biotechnology, nanobiomedicine or electronic devices. [31][32][33][34] In addition to its potential, the adsorption of organic molecules through non-covalent interactions has been considered for tuning graphene properties.…”

Section: Introductionmentioning

confidence: 99%

Flavonol–carbon nanostructure hybrid systems: a DFT study on the interaction mechanism and UV/Vis features

García

Aparício

2016

Phys. Chem. Chem. Phys.

Self Cite

View full text Add to dashboard Cite

Flavonols are a class of natural compounds with potential biological and pharmacological applications. They are also natural pigments responsible for the diversity of colors in plants. Flavonols offer the possibility of tuning their features through chemical functionalization as well as the presence of an aromatic backbone, which could lead to non-covalent interactions with different nanostructures or aromatic molecules. In this work, a protocol based on ONIOM (QM/QM) calculations to investigate the structural features (binding energies, intermolecular interactions) of flavonols interacting with the surface of several carbon nanostructures (such as graphene, fullerene C60 and carbon nanotubes) is developed. The confinement of flavonols inside carbon nanotubes has also been studied. Three flavonols, galangin, quercetin and myricetin, as well as pristine flavone were selected. Special attention has also been paid to the changes in UV/Vis features of flavonols due to the interaction with carbon nanostructures. Our results point out that π-stacking interactions are the driving force for the adsorption onto carbon nanostructures as well as for the confinement inside carbon nanotubes. Likewise, UV/Vis features of flavonols could be fine-tuned through the interaction with suitable carbon nanostructures.

show abstract

Section: Introductionmentioning

confidence: 99%

Flavonol–carbon nanostructure hybrid systems: a DFT study on the interaction mechanism and UV/Vis features

García

Aparício

2016

Phys. Chem. Chem. Phys.

Self Cite

View full text Add to dashboard Cite

show abstract

“…Obviously, ab-initio simulations are expected to provide the most complete theoretical description of the molecular and electronic characteristics and interactions between species, and some pioneering work in this regard was recently reported for example for RTILs near graphene and nanotubes [34][35][36] or flavonols on graphenes. 37 However, as the size of the electrode-electrolyte systems is large (typically tens of thousands of atoms) and the time scales required to access the EDL restructuring is on the order of multiple nanoseconds, the ab-initio simulations are computationally too prohibitive. The classical MD simulations with atomistically detailed force fields are expected to be the best candidates for this purpose as they can accurately capture the details of the electrostatic interactions and the chemical structure at the EDL/electrode interface.…”

mentioning

confidence: 99%

“…Few comments have to be made in regard with the force fields utilized in modeling RTIL electrolytes at charged surfaces. Obviously, ab initio simulations are expected to provide the most complete theoretical description of the molecular and electronic characteristics and interactions between species, and some pioneering works in this regard were recently reported for example for RTILs near graphene and nanotubes − or flavonols on graphenes . However, as the size of the electrode–electrolyte systems is large (typically tens of thousands of atoms) and the time scales required to access the EDL restructuring is on the order of multiple nanoseconds, the ab initio simulations are computationally too prohibitive.…”

mentioning

confidence: 99%

Capacitive Energy Storage: Current and Future Challenges

Vatamanu

Bedrov

2015

J. Phys. Chem. Lett.

113

View full text Add to dashboard Cite

Capacitive energy storage devices are receiving increasing experimental and theoretical attention due to their enormous potential for energy applications. Current research in this field is focused on the improvement of both the energy and the power density of supercapacitors by optimizing the nanostructure of porous electrodes and the chemical structure/composition of the electrolytes. However, the understanding of the underlying correlations and the mechanisms of electric double layer formation near charged surfaces and inside nanoporous electrodes is complicated by the complex interplay of several molecular scale phenomena. This Perspective presents several aspects regarding the experimental and theoretical research in the field, discusses the current atomistic and molecular scale understanding of the mechanisms of energy and charge storage, and provides a brief outlook to the future developments and applications of these devices.

show abstract

“…These unique feature of flavonols attracts researchers to explore their possible applications in light‐emitting devices, nano‐biomedicine, and nano‐device related areas . A serials of studies have been performed to reveal the interaction mechanism of flavonols on the graphene surface . The structural and UV/vis features of flavonols interacting with the surface of several carbon nanostructures were studied by QM/MM calculations, which showed the UV/vis features of flavonols could be fine‐tuned through the interaction with suitable carbon nanostructures .…”

Section: Introductionmentioning

confidence: 99%

“…[22,23,25] A serials of studies have been performed to reveal the interaction mechanism of flavonols on the graphene surface. [28] The structural and UV/vis features of flavonols interacting with the Int J Quantum Chem. 2018;118:e25514.…”

mentioning

confidence: 99%

Density‐functional theory study of the interaction mechanism and optical properties of flavonols on the boron nitride nanotubes

Fan

Zhu

2017

Int J of Quantum Chemistry

View full text Add to dashboard Cite

The flavonols are natural pigments with multiple colors. They are found ubiquitously in plants and are relevant to flower colors and the UV protection in plants. Their antioxidant, anticancer, and anti‐allergic features attract researchers much attention to explore their potential applications in biological and nanomedical areas. In this study, the interaction mechanism and optical properties of four representative flavonols, on both the surface and confined in the single‐walled boron nitride nanotubes (BNNTs), have been explored comparatively by self‐consistent density‐functional based tight‐binding method (SCC‐DFTB) and density‐functional theory (DFT). The results indicate a stronger binding when flavonols are confined inside the BNNTs. The influence of mutual interaction between flavonols and BNNTs on the excited properties and UV/vis feature of the complex structure was studied by time‐dependent DFT. Due to the interaction of flavonols with BNNTs and the weakness of the intramolecular hydrogen bond, our results indicate a red‐shift of the flavonol spectra when they are outside or inside the tube. The study concludes that the properties of flavonols can be fine‐tuned by the interaction with BNNTs.

show abstract

Flavonols on graphene: a DFT insight

Cited by 8 publications

References 62 publications

Flavonol–carbon nanostructure hybrid systems: a DFT study on the interaction mechanism and UV/Vis features

Flavonol–carbon nanostructure hybrid systems: a DFT study on the interaction mechanism and UV/Vis features

Capacitive Energy Storage: Current and Future Challenges

Density‐functional theory study of the interaction mechanism and optical properties of flavonols on the boron nitride nanotubes

Contact Info

Product

Resources

About