Computational investigation of double nitrogen doping on graphene.

07:00 EST 22nd December 2017 | BioPortfolio

Summary of "Computational investigation of double nitrogen doping on graphene."

Density functional theory (DFT) calculations were performed to study doping of two nitrogen atoms at different positions on a finite-sized graphene model of C82H24. We examined 21 structures of double nitrogen doped graphene to calculate their relative stabilities. The structure with two nitrogen atoms located apart is the most stable among the positional isomers considered in this study. For double nitrogen doping within a six-membered ring, the 1,4-position is more preferred than 1,3- or 1,2-positions for the finite-sized single layer graphene sheet. Our computational study supports the experimental observation of two nitrogen atoms at the 1,3- and 1,4-positions in a single six-membered ring of graphene. Furthermore, the structures with N-N bond are the least stable among two nitrogen doped graphene structures. The effects of nitrogen doping and the positions of two nitrogen atoms on the HOMO-LUMO energy gap of pristine graphene were analyzed.


Journal Details

This article was published in the following journal.

Name: Journal of molecular modeling
ISSN: 0948-5023
Pages: 26


DeepDyve research library

PubMed Articles [9620 Associated PubMed Articles listed on BioPortfolio]

Enhanced heterogeneous activation of peroxydisulfate by S, N co-doped graphene via controlling S, N functionalization for the catalytic decolorization of dyes in water.

3D porous sulfur and nitrogen co-doped graphene aerogel has been fabricated by a facile one-pot process. Both experimental and theoretical studies have demonstrated that sulfur and nitrogen co-doping ...

Conductive Graphene-Melamine Sponge Prepared via Microwave Irradiation.

A conductive graphene-melamine sponge prepared via microwave irradiation is reported in this paper. Graphene oxide supported on melamine sponge was pre-reduced firstly at 100 °C and then further redu...

Microwave-Assisted Rapid Synthesis of Graphene-Supported Single Atomic Metals.

Graphene-supported single atomic metals (G-SAMs) have recently attracted considerable research interest for their intriguing catalytic, electronic, and magnetic properties. The development of effectiv...

Tunable Ion Sieving of Graphene Membranes through the Control of Nitrogen-bonding Configuration.

Graphene oxide (GO) membranes with notable ionic sieving properties have attracted significant attention for many applications. However, the swelling and unstable nanostructure of GO laminates in wate...

Structure prediction of boron-doped graphene by machine learning.

Heteroatom doping has endowed graphene with manifold aspects of material properties and boosted its applications. The atomic structure determination of doped graphene is vital to understand its materi...

Clinical Trials [3565 Associated Clinical Trials listed on BioPortfolio]

Intranasal Delivery of Testosterone and Its Effect on Doping Markers

Hypothesis: Intranasal administration of exogenous testosterone results in a characteristic profile during anti-doping testing, which is different than the profile seen when testosterone i...

Generation of Positive Biological Samples to Epoetin for Doping Control.

The study consists of generation of biological samples (in blood and urine) positive to Epoetin alfa for laboratories that wish to perform the analysis of doping controls and maintain accr...

Cannabis Cigarettes Used for Doping: Delta-9-Tetrahydrocannabinol (THC) Urine Detection

The purpose of this study on volunteers is whether THC and short-living metabolites are suited to detect recent Cannabis smoking within urine doping control.

Cryogenic Preservation of Spermatozoa

The reference technique for the conservation of gametes is storage in liquid nitrogen but new vats of nitrogen vapor (storage over liquid nitrogen) or in dry phase (storage in an insulated...

Computational Simulation of Patellar Instability

Computational simulation will be performed to represent motion of knees with a dislocating kneecap. Common surgical treatment methods will be simulated and anatomical parameters commonly a...

Medical and Biotech [MESH] Definitions

Organic compounds containing a carbon-nitrogen double bond where a NITROGEN atom can be attached to HYDROGEN or an alkyl or aryl group.

Azoles of one NITROGEN and two double bonds that have aromatic chemical properties.

Stable nitrogen atoms that have the same atomic number as the element nitrogen, but differ in atomic weight. N-15 is a stable nitrogen isotope.

The process in certain BACTERIA; FUNGI; and CYANOBACTERIA converting free atmospheric NITROGEN to biologically usable forms of nitrogen, such as AMMONIA; NITRATES; and amino compounds.

Illegitimate use of drugs for a desired effect in competitive sports; includes humans and animals.

Quick Search


DeepDyve research library

Searches Linking to this Article