Detailed features of the surface electronic states of K/Cu(111) by density functional theory

Achilli, Simona; Trioni, M. I.; Brivio, Gian Paolo

doi:10.1103/physrevb.81.165444

Cited by 6 publications

(5 citation statements)

References 46 publications

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“…The electronic structure calculations were performed using the embedding approach that allows to describe a semi-infinite substrate [34,35]. The density of states reported in Fig.…”

Section: Its Analytic Form In Atomic Units Ismentioning

confidence: 99%

Nature of the surface states at the single-layer graphene/Cu(111) and graphene/polycrystalline-Cu interfaces

Pagliara¹,

Tognolini²,

Bignardi

et al. 2015

Phys. Rev. B

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Single-layer graphene supported on a metal surface has shown remarkable properties relevant for novel electronic and optoelectronic devices. However, the nature of the electronic states derived from unoccupied surface states and quantum well states, lying in the real-space gap between the graphene and the solid surface, has not been explored and exploited yet. Herein, we use ultraviolet nonlinear angle-resolved photoemission spectroscopy to unveil the coexistence at the graphene/Cu(111) interface of a highest occupied Shockley surface state (HOSS) and the two lowest unoccupied surface states (LUSS). The experimental results and electronic structure calculations, based on one-dimensional model potential, indicate that the two unoccupied states originate from the hybridization of an n = 1 image potential state with a quantum well state. The hybridized nature of these unoccupied states is benchmarked by a similar experiment done on single-layer graphene grown on copper polycrystalline foil where only the image state survives being the quantum well state at this interface inhibited.

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“…The electronic structure calculations were performed using the embedding approach that allows to describe a semi-infinite substrate [34,35]. The density of states reported in Fig.…”

Section: Its Analytic Form In Atomic Units Ismentioning

confidence: 99%

Nature of the surface states at the single-layer graphene/Cu(111) and graphene/polycrystalline-Cu interfaces

Pagliara¹,

Tognolini²,

Bignardi

et al. 2015

Phys. Rev. B

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“…Using this method, the elastic lifetimes of adsorbed molecules on metals have been calculated with great accuracy. 32,33 Unfortunately, in practice the implementation of embedding can be quite cumbersome and, in many cases, it is restricted to deal with particular geometries that allow performing necessary simplifications. This has probably prevented a wider application of this method so far.…”

Section: Introductionmentioning

confidence: 99%

“…Among them, one of the most powerful is probably the so-called embedding technique, − which allows performing calculations of the surface Green’s function where only a few atomic layers closer to the surface are taken into account explicitly. Using this method, the elastic lifetimes of adsorbed molecules on metals have been calculated with great accuracy. , Unfortunately, in practice, the implementation of embedding can be quite cumbersome and, in many cases, it is restricted to dealing with particular geometries that allow performing necessary simplifications. This has probably prevented a wider application of this method so far.…”

Section: Introductionmentioning

confidence: 99%

Resonant Lifetime of Core-Excited Organic Adsorbates from First Principles

et al. 2014

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We investigate by first-principles simulations the resonant electron-transfer lifetime from the excited state of an organic adsorbate to a semiconductor surface, namely, isonicotinic acid on rutile TiO 2 (110). The molecule−substrate interaction is described using density functional theory, while the effect of a truly semi-infinite substrate is taken into account by Green's function techniques. Excitonic effects due to the presence of core-excited atoms in the molecule are shown to be instrumental to understand the electron-transfer times measured using the so-called core-hole-clock technique. In particular, for the isonicotinic acid on TiO 2 (110), we find that the charge injection from the LUMO is quenched, since this state lies within the substrate band gap. We compute the resonant charge-transfer times from LUMO+1 and LUMO+2, and systematically investigate the dependence of the elastic lifetimes of these states on the alignment among adsorbate and substrate states.

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“…Alkali atoms adsorbed on noble metal surfaces represent one of the most important model chemisorption systems for the study of adatom/surface interactions due to the simple n s electronic configuration of alkali atoms and the well-known nearly isotropic band structures of noble metals . For this reason, alkali atom/noble metal chemisorption has been the subject of extensive theoretical and experimental investigations. ,− In the low-coverage limit, the alkali adsorbate/metal substrate interaction is essentially ionic, meaning the alkali atoms transfer their valence electrons to the substrate and adsorb as positive ions onto noble metal surfaces. ,− ,, At the chemisorption distance, the n s valence electron of the alkali atom experiences a Coulomb repulsion with the image charge of the alkali ionic core, causing it to shift upward in energy and hybridize with the substrate into bonding and antibonding resonances. , The bonding density of states (DOS) has never been identified spectroscopically. This conundrum has been attributed to the large bandwidth of the DOS and the small transition moment for photoemission .…”

Section: Introductionmentioning

confidence: 99%

Two-Photon Photoemission Study of the Coverage-Dependent Electronic Structure of Chemisorbed Alkali Atoms on a Ag(111) Surface

et al. 2011

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We report a systematic investigation of the electronic structure of chemisorbed alkali atoms (Li-Cs) on a Ag(111) surface by two-photon photoemission spectroscopy. Angle-resolved two-photon photoemission spectra are obtained for 0-0.1 monolayer coverage of alkali atoms. The interfacial electronic structure as a function of periodic properties and the coverage of alkali atoms is observed and interpreted assuming ionic adsorbate/substrate interaction. The energy of the alkali atom σ-resonance at the limit of zero coverage is primarily determined by the image charge interaction, whereas at finite alkali atom coverages, it follows the formation of a dipolar surface field. The coverage- and angle-dependent two-photon photoemission spectra provide information on the photoinduced charge-transfer excitation of adsorbates on metal surfaces. This work complements the previous work on alkali/Cu(111) chemisorption [Phys. Rev. B 2008, 78, 085419].

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Detailed features of the surface electronic states of K/Cu(111) by density functional theory

Cited by 6 publications

References 46 publications

Nature of the surface states at the single-layer graphene/Cu(111) and graphene/polycrystalline-Cu interfaces

Nature of the surface states at the single-layer graphene/Cu(111) and graphene/polycrystalline-Cu interfaces

Resonant Lifetime of Core-Excited Organic Adsorbates from First Principles

Two-Photon Photoemission Study of the Coverage-Dependent Electronic Structure of Chemisorbed Alkali Atoms on a Ag(111) Surface

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