Related papers: Modeling of graphite oxide
Comprehensive first-principles calculations are performed on diverse arrangements of relevant chemical defects in fluorographene to provide accurate microscopic insights into the process of graphene fluorination. The minimum energy paths…
We investigate the possibility of non-destructive electron diffraction imaging of a single molecule to determine its structure. The molecular specimen will be held on a free-standing sheet of graphene. Due to the high conductivity of…
Graphene and few-layer graphene at high bias expose a wealth of phenomena due to the high temperatures reached. With in-situ transmission electron microscopy (TEM) we observe directly how the current modifies the structure, and vice versa.…
Based on first principles density functional theory calculations we explore the energetics of the conversion of carbon mono and dioxide to methane over graphene oxide surfaces. Similar to the recently discovered hydration of various organic…
We demonstrate that free graphene sheet edges can curl back on themselves,reconstructing as nanotubes. This results in lower formation energies than any other non-functionalised edge structure reported to date in the literature. We…
In the context of graphene-based composite applications, a complete understanding of charge conduction in multilayer reduced graphene oxides (rGO) is highly desirable. However, these rGO compounds are characterized by multiple and different…
While graphene is a semi-metal, a recently synthesized hydrogenated graphene called graphane, is an insulator. We have probed the transformation of graphene upon hydrogenation to graphane within the framework of density functional theory.…
Potential structural modifications of graphene exposed to gaseous tritium are important for membrane-based hydrogen isotope separation. Such modifications cannot be explained by electron irradiation alone. Instead, tritiation, caused by the…
Oxide heterostructures are a new class of materials by design, that open the possibility for engineering challenging electronic properties, in particular correlation effects beyond an effective single-particle description. This short review…
Chemisorption of hydrogen on graphene is studied using atomistic simulations with the second generation of reactive empirical bond order Brenner inter-atomic potential. The lowest energy adsorption sites and the most important metastable…
Graphene oxide (GO) is an important intermediate to prepare graphene and it is also a versatile material with various applications. However, despite its importance, the detailed structure of GO is still unclear. For example, previous…
Here we report on the preparation of transparent and flexible polymerized graphite oxide, which is composed of carbons with sp3-hybridized orbitals and a non-planar ring structure, and which demonstrates dispersion in its dielectric…
We present the first large-scale molecular dynamics simulations of hexane on graphite that completely reproduces all experimental features of the melting transition. The canonical ensemble simulations required and used the most realistic…
Nanoscale engineered materials combined with wearable wireless technologies can deliver a new level of health monitoring. A reduced graphene oxide-nylon composite material is developed and tested, demonstrating its usefulness as a material…
Fabrication of graphene structures has triggered vast research efforts focused on the properties of two-dimensional systems with massless Dirac fermions. Nevertheless, further progress in exploring this quantum electrodynamics system in…
The potential of graphene for use in photonic applications was evidenced by recent demonstrations of modulators, polarisation rotators, and isolators. These promising yet preliminary results raise crucial questions: what is the optimal…
Graphene-oxide hybrid structures offer the opportunity to combine the versatile functionalities of oxides with the excellent electronic transport in graphene. Understanding and controlling how the dielectric environment affects the…
Density functional calculations are employed to study the molecular dissociation of hydrogen on graphene, the diffusion of chemisorbed atomic species, and the electronic properties of the resulting hydrogen on graphene system. Our results…
We report an in-depth study of the reduction of graphene oxide (GO) by in-situ thermal transmission electron microscopy (TEM) analysis. In-situ heating high-resolution TEM (HRTEM) imaging and electron energy-loss spectroscopy (EELS)…
Many nanoelectronic devices rely on thin dielectric barriers through which electrons tunnel. For instance, aluminium oxide barriers are used as Josephson junctions in superconducting electronics. The reproducibility and drift of circuit…