Low-energy structures of K atoms in expanded<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi mathvariant="normal">K</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">C</mml:mi><mml:mn>60</mml:mn></mml:msub></mml:mrow></mml:math>monolayers:<i>Ab initio</i>pseudopotential density-functional calculations

Byun, Young Moo; Choi, Hyoung Joon; Louie, Steven G.; Cohen, Marvin L.

doi:10.1103/physrevb.77.115418

Cited by 3 publications

(3 citation statements)

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“…We choose to show the band structures of the C 60 LUMOs because they would be closest to the Fermi level on metal surfaces subject to charge transfer that might be due, for example, to other adsorbates, in particular when doped with alkali-metal atoms. 2,5 The LUMOs consist mainly of p orbitals pointing radially at each carbon atom, hence they are sensitive to the C 60 orientation. 2,6 Figures 3(e) and 3(f) show the band structures of the C 60 LUMOs in the two phases; note that the directions in reciprocal space differ by about 30 − 13.9 = 16.1 • between Figs.…”

Section: Resultsmentioning

confidence: 99%

“…[1][2][3] The band structures strongly depend on the structural details such as the interface reconstruction 4 and the relative C 60 orientations, the latter being due to the high angular momentum of the C 60 molecular orbitals. 5,6 To make use of these unique electronic properties, it is therefore important to understand and to gain control over the C 60 -metal and inter-C 60 degrees of freedom.…”

Section: Introductionmentioning

confidence: 99%

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C60on the Pt(111) surface: Structural tuning of electronic properties

et al. 2011

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The structure and electronic properties of the ( √ 13 × √ 13)R13.9 • and (2 √ 3 × 2 √ 3)R30 • ordered phases of C 60 on the Pt(111) surface are investigated using combined dynamic low-energy electron diffraction and density functional theory (DFT) calculations. The two phases have the same local adsorption structure, while they are predicted by DFT calculations to exhibit very different electronic structures due to their different inter-C 60 orientations and distances. This result demonstrates the structural tuning of electronic properties for molecular films or junctions composed of the same materials.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

C60on the Pt(111) surface: Structural tuning of electronic properties

et al. 2011

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“…C 60 may act as either an electron acceptor or an electron donor [53]. With alkali metal doping C 60 3-becomes a superconductor, while C 60 4-becomes an insulator accompanied by drastic geometric structure changes because of the Jahn-Teller effect [54][55][56]. Recent studies have discovered a series of ''super-atom molecular orbitals'' of C 60 for its unoccupied energy levels that lie more than 3.5 eV above the Fermi level; these orbitals are bound to the spherical potential of the cage shell rather than the central potentials of the individual carbon atoms [16,17].…”

Section: Fundamental Considerationsmentioning

confidence: 99%

Survey of structural and electronic properties of C60 on close-packed metal surfaces

2012

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The adsorption of buckminsterfullerene (C 60 ) on metal surfaces has been investigated extensively for its unique geometric and electronic properties. The twodimensional systems formed on surfaces allow studying in detail the interplay between bonding and electronic structures. Recent studies reveal that C 60 adsorption induces reconstruction of even the less-reactive close-packed metal surfaces. First-principles computations enable access to this important issue by providing not only detailed atomic structure but also electronic properties of the substrateadsorbate interaction, which can be compared with various experimental techniques to determine and understand the interface structures. This review discusses in detail the ordered phases of C 60 monolayers on metal surfaces and the surface reconstruction induced by C 60 adsorption, with an emphasis on the different types of reconstruction resulting on close-packed metal surfaces. We show that the symmetry matching between C 60 molecules and metal surfaces determines the local adsorption configurations, while the size matching between C 60 molecules and the metal surface lattice determines the supercell sizes and shapes; importantly and uniquely for C 60 , the number of surface metal atoms within one supercell determines the different types of reconstruction that can occur. The atomic structure at the molecule-metal interface is of crucial importance for the monolayer's electronic and transport properties: these will also be discussed for the well-defined adsorption structures, especially from the perspective of tuning the electronic structure via C 60 -metal interface reconstruction and via relative inter-C 60 orientations.

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Incommensurate superstructure in heavily doped fullerene layer on Bi/Si(111) surface

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Bondarenko

Tupchaya

et al. 2015

The Journal of Chemical Physics

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Cs adsorption onto the C60-covered Si(111)-β-√3×√3-Bi reconstruction has been studied by means of scanning tunneling microscopy and photoelectron spectroscopy. Unexpected increase in apparent size of every second C60 molecule has been detected, hereupon the close packed molecular array almost doubles its periodicity. The change affects only the fullerenes that are in direct contact with the metal-induced reconstruction and takes no place already in the second layer. Photoelectron studies have revealed that this incommensurate "2 × 2" superstructure of a heavily doped C60 monolayer remains in an insulating state regardless of doping level.

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Low-energy structures of K atoms in expandedK3C60monolayers:Ab initiopseudopotential density-functional calculations

Cited by 3 publications

References 20 publications

C60on the Pt(111) surface: Structural tuning of electronic properties

C60on the Pt(111) surface: Structural tuning of electronic properties

Survey of structural and electronic properties of C60 on close-packed metal surfaces

Incommensurate superstructure in heavily doped fullerene layer on Bi/Si(111) surface

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