Chlorine Adsorption on Graphene: Chlorographene
arXiv:1211.5242 · doi:10.1021/jp307006c
Abstract
We perform first-principles structure optimization, phonon frequency and finite temperature molecular dynamics calculations based on density functional theory to study the interaction of chlorine atoms with graphene predicting the existence of possible chlorinated graphene derivatives. The bonding of a single chlorine atom is ionic through the transfer of charge from graphene to chlorine adatom and induces negligible local distortion in the underlying planar graphene. Different from hydrogen and fluorine adatoms, the migration of a single chlorine adatom on the surface of perfect graphene takes place almost without barrier. However, the decoration of one surface of graphene with Cl adatoms leading to various conformations cannot sustain due to strong Cl-Cl interaction resulting in the desorption through the formation of Cl molecules. On the contrary, the fully chlorinated graphene, chlorographene CCl, where single chlorine atoms are bonded alternatingly to each carbon atom from different sides of graphene with -type covalent bonds, is buckled. We found that this structure is stable and is a direct band gap semiconductor, whose band gap can be tuned by applied uniform strain. Calculated phonon dispersion relation and four Raman-active modes of chlorographene are discussed.
http://pubs.acs.org/doi/abs/10.1021/jp307006c
References in corpus (24)
- Electric Field Effect in Atomically Thin Carbon Films
- Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
- Two-Dimensional Gas of Massless Dirac Fermions in Graphene
- Graphene: Status and Prospects
- Control of graphene's properties by reversible hydrogenation
- Chiral tunneling and the Klein paradox in graphene
- Monolayer honeycomb structures of group IV elements and III-V binary compounds
- Graphane: a two-dimensional hydrocarbon
- Fluorographene: Two Dimensional Counterpart of Teflon
- Two and One-dimensional Honeycomb Structure of Boron Nitride
- Mechanical and Electronic Properties of MoS Nanoribbons and Their Defects
- The response of mechanical and electronic properties of graphane to the elastic strain
- Reversible Fluorination of Graphene: towards a Two-Dimensional Wide Bandgap Semiconductor
- Electron properties of fluorinated single-layer graphene transistors
- Structures of Fluorinated Graphenes and Their Signatures
- Graphene to Graphane: A Theoretical Study
- Phonon dispersions and vibrational properties of monolayer, bilayer, and trilayer graphene
- Monovalent impurities on graphene: midgap states and migration barriers
- Graphane Nanoribbons: A Theoretical Study
- A theoretical analysis of the chemical bonding and electronic structure of graphene interacting with Group IA and Group VIIA elements
- Magnetization of Graphane by Dehydrogenation
- Vibrational properties of graphene fluoride and graphane
- Adsorption of diatomic halogen molecules on graphene: A van der Waals density functional study
- Fracturing graphene by chlorination: a theoretical viewpoint
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