Graphene as a reversible spin manipulator of molecular magnets

Abstract

One of the primary objectives in molecular nano-spintronics is to manipulate the spin states of organic molecules with a d-electron center, by suitable external means. In this letter, we demonstrate by first principles density functional calculations, as well as second order perturbation thoery, that a strain induced change of the spin state, from S=1 $\to$ S=2, takes place for an iron porphyrin (FeP) molecule deposited at a divacancy site in a graphene lattice. The process is reversible in a sense that the application of tensile or compressive strains in the graphene lattice can stabilize FeP in different spin states, each with a unique saturation moment and easy axis orientation. The effect is brought about by a change in Fe-N bond length in FeP, which influences the molecular level diagram as well as the interaction between the C atoms of the graphene layer and the molecular orbitals of FeP.

5 pages, 3 figures

References in corpus (4)

• The electronic properties of graphene
• Graphene: Status and Prospects
• Molecular adsorption in graphene with divacancy defects
• Conductivity engineering of graphene by defect formation

Cited by in corpus (15)

• Giant magnetic anisotropy of transition-metal dimers on defected graphene
• Tuning the magnetic anisotropy of single molecules
• Iron porphyrin molecules on Cu(001): Influence of adlayers and ligands on the magnetic properties
• Comparative study of electronic and magnetic properties of $M$Pc ($M$ = Fe, Co) molecules physisorbed on 2D MoS${}_2$ and graphene
• Mixed configuration ground state in Iron(II) Phthalocyanine
• Designing a mechanically driven spin-crossover molecular switch via organic embedding
• Correlated electron behavior of metalorganic molecules: insights from density functional theory combined with many-body effects using exact diagonalization
• Fe clusters (Fe${}_n$, n=1-6) chemisorbed on vacancy defects in graphene: Stability, spin-dipole moment and magnetic anisotropy
• Magnetic impurities in graphane with dehydrogenated channels
• Visualizing Intramolecular Distortions as the Origin of Transverse Magnetic Anisotropy
• Electronic excitation spectra of the five-orbital Anderson impurity model: From the atomic limit to itinerant atomic magnetism
• Role of charge transfer in hybridization-induced spin transition in metal-organic molecules
• Adsorption and dissociation of iron phthalocyanine on H/Si(111): Impact of van-der-Waals interactions and perspectives for subsurface doping
• Dynamical Screening of Local Spin Moments at Metal-Molecule Interfaces
• Functionalization of edge reconstructed graphene nanoribbons by H and Fe: A density functional study