相关论文: Atomic and electronic structure of graphene oxide/…
Graphene oxide is a rising star among 2D materials, yet its interaction with liquid water remains a fundamentally open question: experimental characterization at the atomic scale is difficult, and modelling by classical approaches cannot…
Integrated photonic devices operating via optical nonlinearities offer a powerful solution for all optical information processing, yielding processing speeds that are well beyond that of electronic processing as well as providing the added…
As the synthesis of graphene on copper became one of the primary preparation methods for both fundamental research and industrial application, Raman spectra of graphene/Cu systems need to be quantitatively understood regarding how their…
Precise characterization of the graphene/water interface has been hindered by experimental inconsistencies and limited molecular-level access to interfacial structures. In this work, we present a novel integrated computational approach that…
The locally self-consistent real space multiple scattering technique has been applied to calculate the electronic structure and chemical binding for the c(2x2)O/Cu(001) system, as a function of $d_{O-Cu1}$ -- the height of oxygen above the…
We report valence band electronic structure evolution of graphene oxide (GO) upon its thermal reduction. Degree of oxygen functionalization was controlled by annealing temperatures, and an electronic structure evolution was monitored using…
We report on transport properties of the controllable large area MoSO/Reduced graphene oxide(RGO) heterostructures electrodeposited on FTO substrates and its comparision with theoretical calculations on MoSo/Gr. I-V characteristics of the…
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)…
Graphene oxide (GO) is a nanofilm composed of graphene with various oxygen functional groups attached. GO is of interest due to its unique mechanical-enhancement properties, its tunable electronic properties, and its potential use in the…
In this paper, we present a theoretical and computational investigations of the atomic scale structure of the heterointerface formed between the (001) surface of $L1_0$-ordered iron palladium (FePd) alloy and graphene (Gr), namely,…
We study the behavior of hydrated graphite oxide (GO) at high temperatures using thermally accelerated molecular dynamics simulations based on ab initio density functional theory. Our results suggest that GO, a viable candidate for water…
Two processes have been proposed to fabricate graphene/NiFe alloy interfaces for tunneling magnetoresistance devices. One is the transfer of graphene and the other is the evaporation of alloys onto graphene. The formation energy of a NiFe…
In this paper, we establish the existence of both compressive stress and charge transfer process in hydrothermally synthesized cobalt ferrite-graphene oxide (CoFe2O4/GO) nanocomposites. Transmission electron microscopy (TEM) results reveal…
Active research in nanotechnology contemplates the use of nanomaterials for engineering applications. However, a primary challenge is understanding the effects of nanomaterial properties on industrial device performance and translating…
The structural, electronic, and adhesive properties of Cu/SiO$_2$ interfaces are investigated using first-principles density-functional theory within the local density approximation. Interfaces between fcc Cu and $\alpha$-cristobalite(001)…
Nuclear magnetic resonance (NMR) has been widely used in the graphene oxide (GO) structure study. However, the detailed relationship between its spectroscopic features and the GO structural configuration has remained elusive. Based on first…
The electronic structure of the CuO monolayer is investigated taking into account the intra- and interatomic Coulomb interactions on copper and oxygen atoms. Local Coulomb interactions and covalence effects are treated exactly when…
We study local electronic properties of graphene oxide (GO) and reduced graphene oxide (RGO) on metallic (Pt) and insulating (Si3N4) substrates in controlled humidity environment. We demonstrate that the supporting substrate plays a crucial…
In this study, we use our recently prepared graphene oxide (GO) with an almost intact {\sigma}-framework of C-atoms (ai-GO) to probe the thermal stability of the carbon framework for the first time. Ai-GO exhibits few defects only by…
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…