Organometallic Complexes of Graphene: Toward Atomic Spintronics Using a Graphene Web

Avdoshenko, Stanislav M.; Ioffe, Ilya N.; Cuniberti, Gianaurelio; Dunsch, Lothar; Popov, Alexey A.

doi:10.1021/nn203719a

Cited by 72 publications

(88 citation statements)

References 67 publications

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“…Other recent applications, the (necessarily limited and biased) following selection tries only to show the wide and rich range of systems being currently afforded, include the modelling of ionic liquids [175], gas adsorption in metalorganic frameworks [176,177], isomerism in monosaccharides [178], conformational analysis [179,180], nonlinear optical responses [181], magnetic couplings in organometallics [182], enzymatic catalysis [183,184], electron paramagnetic resonance hyperfine coupling tensors [185], inclusion complexes and nanoencapsulation [186], electronic circular dichroism [187], organometallic complexes of graphene [188], interfacial chemistry [189], photosynthetic water oxidation [190], hyperpolarizability of pushpull systems [191], lightharvesting complexes [192], adsorbate-zeolite interactions [193], or harmonic and anharmonic vibrational frequency calculations [194], among others. • Figure 1.…”

Section: Self-interaction Errormentioning

confidence: 99%

Double-hybrid density functionals: merging wavefunction and density approaches to get the best of both worlds

Sancho‐García

Adamo

2013

Phys. Chem. Chem. Phys.

109

108

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We review in this Perspective why and how double-hybrid density functionals have become new leading actors in the field of computational chemistry, thanks to the combination of an unprecedented accuracy together with large robustness and reliability. Similarly to their predecessors, the widely employed hybrid density functionals, they are rooted on the Adiabatic Connection Method from which they emerge in a natural way. We present recent achievements concerning applications to chemical systems of the most interest, and current extensions to deal with challenging issues such as non-covalent interactions and excitation energies. These promising methods, despite a slightly higher computational cost than other typical density-based models, are called to play a key role in the near future and can thus pave the way towards new discoveries or advances.2

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Section: Self-interaction Errormentioning

confidence: 99%

Double-hybrid density functionals: merging wavefunction and density approaches to get the best of both worlds

Sancho‐García

Adamo

2013

Phys. Chem. Chem. Phys.

109

108

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“…In this case, the LUMO of EMFs is localized in the metal atom. 94,110,111 Fullerenols ( Figure 5) differ from other fullerene derivatives. These molecules behave as proton conductivity materials.…”

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confidence: 99%

Review—The Beautiful Molecule: 30 Years of C₆₀and Its Derivatives

Acquah

Penkova

Markelov

et al. 2017

ECS J. Solid State Sci. Technol.

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In 1996 Sir Harold W. Kroto, Robert F. Curl and Richard E. Smalley were honored with the Nobel Prize in Chemistry for the discovery of fullerenes. The advent of these new forms of carbon heralded a race to understand the physical and chemical properties. C 60 is virtually insoluble in polar solvents but is partially soluble in benzene, toluene, and carbon disulfide. This made the processing of fullerenes for new applications fairly problematic. However, the physical and chemical properties of these cage structures may be tailored for a wide range of applications. Some of the difficulties in processing have been overcome by using novel fullerene derivatives. The functionalization of the fullerene core with different chemical moieties provided a vector toward potential applications in drug delivery, optoelectronics, electrochemistry and organic photovoltaics. In this review, we will take a closer look at the features of some of the fullerene derivatives that have reinvigorated the field of fullerene research. Water-soluble polyhydroxylated fullerenes such as fullerenol have demonstrated the potential for good electron transfer and optical transmission, while hydrophobic fullerene derivatives have shown promising avenues for catalytic applications. 2015 marked the 30 th anniversary of the discovery of fullerenes, with celebrations around the world including an event by the Royal Society of Chemistry, bringing together many of Sir Harold Kroto's former students. The event also coincided with the recent discovery of C 60 + in space after a complex twenty-year search. It is with sadness that we, Harry's Research Group at Florida State University, and his international collaborators, reflect on the passing of Sir Harold Kroto. His dedication to science and commitment to science communication through the VEGA Science Trust and the Global Educational Outreach for Science Engineering and Technology (GEOSET) initiative help to raise awareness of the challenges for science in the modern world. We will continue to inspire young students through outreach activities he initiated. Nanostructured carbon materials including fullerenes, carbon nanotubes, graphene and carbon black have the potential to be transformative in many areas from medicine to engineering. Research into carbon nanotubes is diverse in areas such as electrochemical devices, field emission, sensors and probes. [1][2][3][4] Recently, carbon nanotubes have been used as additives in the thermoplastics typically used for 3D printing. 5,6 Graphene is the latest material to have peaked interest in the carbon field in a similar manner to carbon nanotubes, with a range of potential applications.7 Graphene oxide is being explored in the production of 3D holographic images. 8The famous paper in Nature, C60:Buckminsterfullerene, 9 introduced the world to the new form of carbon but the road to general acceptance at that time was difficult, even with mounting evidence in support of the discovery. The paper, now cited over 10,000 times has become the central point of referen...

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“…To this end, several different avenues are being explored (see, for example, the review article by Terrone et al [3] and the articles therein), such as creating vacancies, doping graphene with heteroatoms such as nitrogen, or creating more elaborate organometallic complexes [4][5][6][7].…”

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confidence: 99%

“…Capping the metal atom with a benzene ring or putting another graphene sheet atop this composite structure should further stabilize the structure against the oxidation of the metal atom and improve the binding energy of the structure. Such benzenetransition metal-graphene complexes (from here on written as Bz|M|Gr) have been predicted to form theoretically [4,5,8,9]. However, experimentally, it has proven harder to create such complexes [10].…”

mentioning

confidence: 99%

“…Depending on the application, it may also be desirable to stabilize these structures further by the addition of a benzene-molecule to cap the metal. In addition to providing stability, the benzene ring can also be used as a local gate through the addition of electron-donating or electron-withdrawing substituents in benzene [5]. Bz|M|Gr complexes show several distinct structures (see Figure 6) that result in different bonding propertiesbond lengths and bond strengths-amongst the systems considered here.…”

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confidence: 99%

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Stabilizing graphene-based organometallic sandwich structures through defect engineering

Dev

Reinecke

2015

Phys. Rev. B

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Organometallic Complexes of Graphene: Toward Atomic Spintronics Using a Graphene Web

Cited by 72 publications

References 67 publications

Double-hybrid density functionals: merging wavefunction and density approaches to get the best of both worlds

Double-hybrid density functionals: merging wavefunction and density approaches to get the best of both worlds

Review—The Beautiful Molecule: 30 Years of C₆₀and Its Derivatives

Stabilizing graphene-based organometallic sandwich structures through defect engineering

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Organometallic Complexes of Graphene: Toward Atomic Spintronics Using a Graphene Web

Cited by 72 publications

References 67 publications

Double-hybrid density functionals: merging wavefunction and density approaches to get the best of both worlds

Double-hybrid density functionals: merging wavefunction and density approaches to get the best of both worlds

Review—The Beautiful Molecule: 30 Years of C60and Its Derivatives

Stabilizing graphene-based organometallic sandwich structures through defect engineering

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Product

Resources

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Review—The Beautiful Molecule: 30 Years of C₆₀and Its Derivatives