First Principles NMR Signatures of Graphene Oxide
arXiv:1004.0333 · doi:10.1063/1.3455715
Abstract
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 principles C chemical shift calculations using the gauge including projector augmented waves (GIPAW) method, we provide a spectrum-structure connection. Chemical shift of carbon is found to be very sensitive to atomic environment, even with an identical oxidation group. Factors determining the chemical shifts for epoxy and hydroxy groups have been discussed. GO structures previously reported in the literature have been checked from the NMR point of view. The energetically favorable hydroxy chain structure is not expected to be widely existed in real GO samples according to our NMR simulations. The epoxy pair we proposed previously is also supported by chemical shift calculations.
References in corpus (11)
- Electric Field Effect in Atomically Thin Carbon Films
- The electronic properties of graphene
- Energy Gaps in Graphene Nanoribbons
- Modeling of graphite oxide
- Structural and Electronic Properties of Oxidized Graphene
- The structure of graphite oxide: Investigation of its surface chemical groups
- How Graphene Is Cut upon Oxidation?
- The epitaxial-graphene/graphene-oxide junction, an essential step towards epitaxial graphene electronics
- The influences of long range Coulomb interaction on the electronic Mach-Zehnder interferometer of quantum Hall edge states
- Chemical functionalization on planar polysilane and graphane
- Oxidation States of Graphene: Insights from Computational Spectroscopy