Embedding Transition-Metal Atoms in Graphene: Structure, Bonding, and Magnetism

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

We present a density-functional-theory study of transition-metal atoms (Sc-Zn, Pt, and Au) embedded in single and double vacancies (SV and DV) in a graphene sheet. We show that for most metals, the bonding is strong and the metal-vacancy complexes exhibit interesting magnetic behavior. In particular, an Fe atom on a SV is not magnetic, while the Fe@DV complex has a high magnetic moment. Surpris...

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

Magnetism, Bonding and Structure of Coordination Compounds

INTRODUCTION It is not only timely, for the reasons discussed below, to provide a survey of the use of magnetic susceptibility measurements for the study :of complex compounds, but also fitting that the subject should be discussed in a country whose scientists have made so many outstanding contributions to quantum mechanics in general and spectroscopy and magnetism in particular. I pay a specia...

Magnetism of 3d transition metal atoms on W(001): submonolayer films

We have investigated random submonolayer films of 3d transition metals on W(001). The tight-binding linear muffin-tin orbital method combined with the coherent potential approximation was employed to calculate the electronic structure of the films. We have estimated local magnetic moments and the stability of different magnetic structures, namely the ferromagnetic order, the disordered local mo...