Magnetic Ordering of Dangling Bond Networks on Hydrogen-Deposited Si(111) Surfaces

Okada, Susumu; Shiraishi, Kenji; Oshiyama, Atsushi

doi:10.1103/physrevlett.90.026803

Cited by 34 publications

(19 citation statements)

References 24 publications

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“…The 1 nm size of the molecule leads to a large on-site energy for the occupied states. The calculated on-site Coulomb energy was a few hundred meV, which is substantial because the value is close to that of the dangling bond on Si(111) surfaces (U ¼ 0:7 eV) [19]. Therefore, the electron extraction from the states results in a substantial downward shift with a decrease in energy.…”

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confidence: 77%

Charge Manipulation in Molecules Encapsulated Inside Single-Wall Carbon Nanotubes

et al. 2013

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We report clear experimental evidence for the charge manipulation of molecules encapsulated inside single-wall carbon nanotubes (SWCNTs) using electrochemical doping techniques. We encapsulated -carotene (Car) inside SWCNTs and clarified electrochemical doping characteristics of their Raman spectra. C ¼ C streching modes of encapsulated Car and a G band of SWCNTs showed clearly different doping behaviors as the electrochemical potentials were shifted. Electron extraction from encapsulated Car was clearly achieved. However, electrochemical characteristics of Car inside SWCNTs and doping mechanisms elucidated by calculations based on density-functional theory indicate the difficulty of charge manipulation of molecules inside SWCNTs due to the presence of strong on-site Coulomb repulsion energy at the molecules.

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confidence: 77%

Charge Manipulation in Molecules Encapsulated Inside Single-Wall Carbon Nanotubes

et al. 2013

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“…Similar magnetic ordering between p moments in 2D network was also observed on partially hydrogenated graphene 27 and Si ͑111͒ surfaces. 33 Most importantly, the band structure shows that the spin-down channel is metallic with the O p states crossing the Fermi level, while the spin-up channel is semiconducting with a quite large band gap of about 4.40 eV. In another words, the fluorination leads to a significant electronic structure modification and turns the semiconducting ZnO ML into the half-metallic F-ZnO ML.…”

Section: B Fluorinated Few-znolsmentioning

confidence: 99%

Fluorination induced half metallicity in two-dimensional few zinc oxide layers

Chen

Wang

Zhu

et al. 2010

The Journal of Chemical Physics

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We systematically explore the stability, bonding characteristics, and electronic and magnetic properties of two-dimensional ͑2D͒ few zinc oxide layers ͑few-ZnOLs͒ with or without fluorination by using density functional theory approach. The pristine few-ZnOLs favor stable planar hexagonal structures, which stem from their unique bonding characteristics: The intralayer Zn-O interaction is dominated by covalent bonding while the interaction between layers is weak ionic bonding. Furthermore, we demonstrate that fluorination from one side turns the planar few-ZnOLs back to the wurtzitelike corrugated structure, which enhances the stability of the 2D ZnO films. The fluorinated few-ZnOLs are ferromagnets with magnetic moments as high as 0.84, 0.87, 0.89, and 0.72 B per unit cell for the number of layers of N = 1, 2, 3, and 4, respectively. Most interestingly, the fluorination can also turn few-ZnOLs from semiconductor into half metallicity with a half-metal gap up to 0.56 eV. These excellent electronic and magnetic properties may open 2D ZnO based materials great opportunity in future spintronics.

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“…This spin ordering was localized on one of the two sublattice of the surfaces, though the surfaces did not contain unsaturated covalent bonds, as did the Si and Ge surfaces. 24,25 The calculated amount of the surface polarized spin is 0.036 B / nm 2 . Thus, the ͑0001͒ surfaces of rhombohedral graphite are possible candidates for the constituent unit for spintronic devices, as is the case for graphene ribbons with zigzag edges.…”

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confidence: 96%

Intrinsic magnetic moment on (0001) surfaces of rhombohedral graphite

et al. 2010

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We study electronic structure of the ͑0001͒ surfaces of graphite with a rhombohedral stacking arrangement by performing the first-principles total-energy calculations based on the density functional theory. We find that ferrimagnetic spin polarization occurs on the ͑0001͒ surfaces of rhombohedral graphite. Detailed analyses of energy bands, spin densities, and wave-function distribution unequivocally reveal the nature of the ferrimagnetic spin polarization, which is associated with the peculiar surface-localized state that possesses the same characteristics as the edge-localized states of graphite flakes.

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Magnetic Ordering of Dangling Bond Networks on Hydrogen-Deposited Si(111) Surfaces

Cited by 34 publications

References 24 publications

Charge Manipulation in Molecules Encapsulated Inside Single-Wall Carbon Nanotubes

Charge Manipulation in Molecules Encapsulated Inside Single-Wall Carbon Nanotubes

Fluorination induced half metallicity in two-dimensional few zinc oxide layers

Intrinsic magnetic moment on (0001) surfaces of rhombohedral graphite

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