Modeling of graphite oxide

Abstract

Based on density functional calculations, optimized structures of graphite oxide are found for various coverage by oxygen and hydroxyl groups, as well as their ratio corresponding to the minimum of total energy. The model proposed describes well known experimental results. In particular, it explains why it is so difficult to reduce the graphite oxide up to pure graphene. Evolution of the electronic structure of graphite oxide with the coverage change is investigated.

12 pages, 7 figures. Discussion about reduction to pure graphene and several references added. Methodological part expanded. Accepted to J. Am. Chem. Soc

References in corpus (7)

• Half-Metallic Graphene Nanoribbons
• Magnetism in Graphene Induced by Single-Atom Defects
• Numerical atomic orbitals for linear scaling
• Half-metallic ferromagnets: From band structure to many-body effects
• Hydrogen on graphene: Electronic structure, total energy, structural distortions, and magnetism from first-principles calculations
• Graphene: new bridge between condensed matter physics and quantum electrodynamics
• Magnetism and local distortions near carbon impurity in $\gamma$-iron

Cited by in corpus (40)

• Probing the Thermal Deoxygenation of Graphene Oxide using High Resolution In Situ X-Ray based Spectroscopies
• Chemical functionalization of graphene with defects
• Structural and Electronic Properties of Oxidized Graphene
• Structure and Chemistry of Graphene Oxide in Liquid Water from First Principles
• The role of contact resistance in graphene field-effect devices
• Origin of Anomalous Water Permeation through Graphene Oxide Membrane
• The influences of long range Coulomb interaction on the electronic Mach-Zehnder interferometer of quantum Hall edge states
• Structure and Synthesis of graphene oxide
• Physical properties and device applications of graphene oxide
• A Computational Investigation of the Catalytic Properties of Graphene Oxide: Exploring Mechanisms Using DFT Methods
• Chemical functionalization on planar polysilane and graphane
• Oxygen reduction reactions on pure and nitrogen-doped graphene: a first-principles modeling
• Engineering graphene by oxidation: a first principles study
• $s{p}^2$/$s{p}^3$ carbon ratio in graphite oxide with different preparation times
• Structure of graphene oxide: thermodynamics versus kinetics
• Low-order Scaling $G_0{W}_0$ by Pair Atomic Density Fitting
• Oxidation States of Graphene: Insights from Computational Spectroscopy
• sp-Electron Magnetic Clusters with a Large Spin in Graphene
• Revisiting Graphene Oxide Chemistry via Spatially-Resolved Electron Energy Loss Spectroscopy
• Mild sonochemical exfoliation of bromine-intercalated graphite: a new route towards graphene
• On the structure and topography of free-standing chemically modified graphene
• Modeling of hydrogen and hydroxyl group migration on graphene
• First Principles NMR Signatures of Graphene Oxide
• Molecular theory of graphene oxide
• Domain formation on oxidized graphene
• Covalent functionalization of strained graphene
• A first principles investigated optical spectra of oxizided graphene
• A new route towards uniformly functionalized single-layer graphene
• Oxidation of graphite surface: the role of water
• Graphene oxide and adsorption of chloroform: a density functional study
• A Comprehensive Model of Nitrogen-Free Ordered Carbon Quantum Dots
• Atomic and electronic structure of graphene oxide/Cu interface
• Absence of stable atomic structure in fluorinated graphene
• Ab-initio transport fingerprints for resonant scattering in graphene
• Repair of magnetism in oxidized graphene nanoribbons
• Assessment of approaches for dispersive forces employing graphone as a case study
• Strain-induced stabilization of Al functionalization in graphene oxide nanosheet for enhanced NH3 storage
• HighNESS Conceptual Design Report: Volume I
• Uncommon 2D Diamond-like Carbon Nanodots Derived from Nanotubes: Atomic Structure, Electronic States and Photonic Properties
• Electrical and Structural Response of Nine-Atom-Wide Armchair Graphene Nanoribbon Transistors to Gamma Irradiation