DFT Calculation in Design of Near-Infrared Absorbing Nitrogen-doped Graphene Quantum Dots

2021 ◽  
Author(s):  
Shun-Chiao Chan ◽  
Yu-Lin Cheng ◽  
Bor Kae Chang ◽  
Che-Wun Hong
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Density Functional ◽  
Near Infrared ◽  
Graphene Quantum Dots ◽  
Infrared Light ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene

The near-infrared light (NIR) absorption of nitrogen-doped graphene quantum dots (NGQDs) containing different N-doping sites is systematically investigated with density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations...

Electronic properties of N-rich graphene nano-chevrons.

2021 ◽  
Author(s):  
Anderson Soares da Costa Azevêdo ◽  
Aldilene Saraiva-Souza ◽  
Vincent Meunier ◽  
Eduardo Costa Girão
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Theoretical Analysis ◽  
Electronic Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Electronic And Magnetic Properties ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene

Theoretical analysis based on density functional theory is used to describe the microscopic origins of emerging electronic and magnetic properties in quasi-1D nitrogen-doped graphene nanoribbon structures with chevron-like (or wiggly-edged)...

Nitrogen-Doped Graphene Quantum Dots as Metal-Free Photocatalysts for Near-Infrared Enhanced Reduction of 4-Nitrophenol

2019 ◽  
Vol 2 (11) ◽  
pp. 7043-7050 ◽  
Author(s):  
Hongji Liu ◽  
Hui Wang ◽  
Yong Qian ◽  
Jianqin Zhuang ◽  
Lin Hu ◽  
...  
Keyword(s):  
Quantum Dots ◽  
Near Infrared ◽  
Graphene Quantum Dots ◽  
Nitrogen Doped ◽  
Metal Free ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene

scholarly journals Effect of nitrogen-doping configuration in graphene on the oxygen reduction reaction

RSC Advances ◽  
2019 ◽  
Vol 9 (11) ◽  
pp. 6035-6041 ◽  
Author(s):  
Shih-Hsuan Tai ◽  
Bor Kae Chang
Keyword(s):  
Density Functional Theory ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Nitrogen Doping ◽  
Reduction Reaction ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene

The oxygen reduction reaction (ORR) reactivity of various nitrogen-doped graphene configurations are probed in detail using density functional theory (DFT) calculations.

Probing the effect of different graphitic nitrogen sites on the aerobic oxidation of thiols to disulfides: a DFT study

2018 ◽  
Vol 20 (3) ◽  
pp. 2057-2065 ◽  
Author(s):  
J. Vijaya Sundar ◽  
M. Kamaraj ◽  
V. Subramanian
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Aerobic Oxidation ◽  
Dft Study ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene

An attempt has been made to investigate the possibility of utilizing nitrogen doped graphene for the aerobic oxidation of thiols to disulfides using density functional theory.

Cycloaddition between nitrogen-doped graphene (6π-component) and benzene (4π-component): a theoretical approach using density functional theory with vdW-DF correction.

2021 ◽  
Author(s):  
Eduardo Rangel ◽  
José Alfredo Pescador Pescador Rojas ◽  
Victor A. Cardozo-Mata ◽  
Arturo Hernández-Hernández ◽  
Emmanuel Vallejo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Theoretical Approach ◽  
Density Functional ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene ◽  
Pyridinic N

The interaction between nitrogen-doped graphene defects (N3V1, N4V2 pyridinic, N3V1, N3V3 pyrrolic) and benzene have been investigated by applying density functional theory (DFT), together with the vdW–DF correction. We discovered...

Theoretical study of the adsorption of analgesic environmental pollutants on pristine and nitrogen-doped graphene nanosheets

2021 ◽  
Author(s):  
Richard H. Perry
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Graphene Nanosheets ◽  
Environmental Pollutants ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Gas Phases ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene

Interactions of analgesics with pristine and nitrogen-doped graphene nanosheets were explored using density functional theory in aqueous and gas phases.

Hydrothermal synthesis of biocompatible nitrogen doped graphene quantum dots

2021 ◽  
pp. 0958305X2098411
Author(s):  
Wan Ibtisam Wan Omar ◽  
Chin Fhong Soon ◽  
Mohd Khairul Ahmad ◽  
Masaru Shimomura
Keyword(s):  
Quantum Dots ◽  
Electronic Structure ◽  
Hydrothermal Synthesis ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Graphene Quantum Dots ◽  
Biological Application ◽  
Nitrogen Doped ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene

Nitrogen-doped graphene quantum dots (N-GQDs) are promising biocompatible nanomaterial which has received much attention for biological application. However, the effect of the engineered electronic structure of N-GQDs to the fluorescence of GQDs applied for bio-imaging is still under debate. In this study, N-GQDs were synthesized by a facile one-step hydrothermal method for 10 hours at 180°C and theoretical calculation of electronic structure using density functional theory (DFT) by GAUSSIAN 09, were compared. Single to multilayer of N-GQDs with the particle size of 3.2 nm in average were obtained from hydrothermal synthesis. The optical properties of N-GQDs emitted green photoluminescence (PL) at 525 nm (2.36 eV) with PL excitation (PLE) at 367 nm (3.38 eV). From DFT calculation, the optoelectronic properties of GQDs from HOMO to LUMO differ between edge functionalization and graphitic nitrogen doping. Furthermore, cells cytotoxity showed that N-GQDs possess non-toxic property, and the cells were presented with high viability. In summary, by comparing experimental and theoretical calculations, the electronic properties of N-GQDs could enhance their reactivity in photo-electronics for biological application.

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