Embedding transition-metal atoms in graphene: structure, bonding, and magnetism.

Ferromagnetism in semihydrogenated graphene sheet.

Single layer of graphite (graphene) was predicted and later experimentally confirmed to undergo metal-semiconductor transition when fully hydrogenated (graphane). Using density functional theory we show that when half of the hydrogen in this graphane sheet is removed, the resulting semihydrogenated graphene (which we refer to as graphone) becomes a ferromagnetic semiconductor with a small indir...

Proximity-induced magnetism in transition-metal substituted graphene

We investigate the interactions between two identical magnetic impurities substituted into a graphene superlattice. Using a first-principles approach, we calculate the electronic and magnetic properties for transition-metal substituted graphene systems with varying spatial separation. These calculations are compared for three different magnetic impurities, manganese, chromium, and vanadium. We ...

Transition metal ad-atoms on graphene: Influence of local Coulomb interactions on chemical bonding and magnetic moments

Unique Reactivity of Transition Metal Atoms Embedded in Graphene to CO, NO, O2 and O Adsorption:

Taking the adsorption of CO, NO, O2 and O as probes, we investigated the electronic structure of transition metal atoms (TM, TM = Fe, Co, Ni, Cu and Zn) embedded in graphene by first-principles-based calculations. We showed that these TM atoms can be effectively stabilized on monovacancy defects on graphene by forming plausible interactions with the C atoms associated with dangling bonds. These...

Bond-order potential for transition metal carbide cluster for the growth simulation of a single-walled carbon nanotube

Yasushi Shibuta*, Shigeo Maruyama Department of Materials Engineering, The University of Tokyo 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan Department of Mechanical Engineering, The University of Tokyo 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan Abstract A classical multi-body potential for transition metal carbide cluster is developed in the form of the bond-order type potential function. T...