The electronic structure of benzene

Åsbrink, L.; Edqvist, O.; Lindholm, E.; Selin, L.E.

doi:10.1016/0009-2614(70)85002-3

Cited by 113 publications

(6 citation statements)

References 12 publications

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“…Spectra for gas phase or adsorbed multilayers of benzene consist of three main bands quite similar to the features observed for OPE. This similarity suggests considering C 6 H 6 as a starting point for interpreting the spectra from OPE.…”

Section: Resultssupporting

confidence: 53%

Fermi Level Alignment and Electronic Levels in “Molecular Wire” Self-Assembled Monolayers on Au

Zangmeister¹,

Robey²,

Zee³

et al. 2004

J. Phys. Chem. B

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One- and two-photon photoelectron spectroscopies were used to determine the electronic structure around the Fermi level for self-assembled monolayers of a prototypical “molecular wire”, 4,4‘-(ethynylphenyl)-1-benzenethiol (C6H5−C≡C−C6H4−C≡C−C6H5−SH), on Au. One−photon ultraviolet photoelectron spectroscopy indicated a separation between the Fermi level and the peak of the occupied delocalized π levels of 1.9 eV, thus providing a representative value for the hole injection barrier. Two states were identified in two-photon photoelectron spectroscopy measurements corresponding to excitation to the lowest exciton and excitation to an unoccupied final state derived from the e2u levels of benzene. The separation between the Fermi level and the corresponding unoccupied π* states is estimated to be 3.2 eV, giving a transport gap of ∼1.9 + 3.2 = 5.1 eV. Occupied states associated with Au−S interactions are observed near the Fermi level for comparison studies on benzenethiol monolayers. Charge transfer associated with the formation of these levels, and their unoccupied counterparts, is suggested to produce the approximately 0.7 eV shift of the Fermi level toward the highest occupied orbitals on the oligomer.

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Section: Resultssupporting

confidence: 53%

Fermi Level Alignment and Electronic Levels in “Molecular Wire” Self-Assembled Monolayers on Au

Zangmeister¹,

Robey²,

Zee³

et al. 2004

J. Phys. Chem. B

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“…The calculated results closely fit the experimental data, 20,21) as shown in Fig. 2, but no direct evidence of excited states is clarified.…”

Section: Eigenstates Of Benzenesupporting

confidence: 75%

“…The molecular orbital interactions are determined semi-empirically using the parameters instead of by direct calculations using (17)- (21). Linear combinations of equations with these basis vectors are expanded using overlap integrals…”

Section: Basic Formulation and Basis Setmentioning

confidence: 99%

“…3.2 under good coincidence with the XPS (X-ray photo-electron spectroscopy) data. 20,21) In Sec. 3.3, the results of the band-gap states in the carbon sheet constructions are compared with and found to be in good agreement with XAS (X-ray absorption spectroscopy) and SXES (soft X-ray emission spectroscopy) data reported by Hosokawa et al, which represent the DOS of the valence band and that of the conduction band, respectively.…”

Section: Introductionmentioning

confidence: 99%

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Electronic Structure Calculations of Carbon Nanomaterials

Obata

2006

Mater. Trans.

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Various carbon materials have been discovered in recent years, and their characteristics are remarkably interested in applications to new devices. In particular, the investigation of carbon nanomaterials has markedly progressed in physics and in industry. In many studies, conduction bands in carbon sheets have been treated as the antibonding states of sp 2 orbitals. In contrast, in this work, excited states as in the Hubbard model are assumed and are added to the previous ground states. These excited states are set as singlet spin states composed of 2p z (3s) orbitals, which have the same character as the valence bond singlet spin state. The electronic structures of these materials are calculated on the basis of the LCVB tight-binding theory. The calculated results clearly explain the energy states of benzene. The conductive states in graphite sheets are also accurately obtained from the experimental data by including the proposed excited states. The electronic structures of nanotubes are characterized with several types of compositions related to band gaps and the Fermi levels. The characteristic sharp peak adjacent to the Fermi level in the conduction band is realistically represented in each calculation.

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“…A similar "fingerprint" satellite can also be found in the valence energy regime in the PES spectra of the benzene molecule and adenine molecule. In the He(II) and (e,2e) measurements of the benzene molecule, 109,110 a recognizable satellite can be observed between −0.85 a.u. and −0.75 a.u., which can not be predicted by any GW methods or the OVGF method (see Figure 7f).…”

Section: ■ Results and Discussionmentioning

confidence: 98%

Green’s Function Coupled-Cluster Approach: Simulating Photoelectron Spectra for Realistic Molecular Systems

Kowalski

2018

J. Chem. Theory Comput.

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In this paper, we present an efficient implementation for the analytical energy-dependent Green's function coupled-cluster with singles and doubles (GFCCSD) approach with our first practice being computing spectral functions of realistic molecular systems. Because of its algebraic structure, the presented method is highly scalable and is capable of computing spectral function for a given molecular system in any energy region. Several typical examples have been given to demonstrate its capability of computing spectral functions not only in the valence band but also in the core-level energy region. Satellite peaks have been observed in the inner valence band and core-level energy region where a many-body effect becomes significant and the single particle picture of ionization often breaks down. The accuracy test has been carried out by extensively comparing the computed spectral functions by our GFCCSD method with experimental photoelectron spectra as well as the theoretical ionization potentials obtained from other methods. It turns out the GFCCSD method is able to provide a qualitative or semiquantitative level of description of ionization processes in both the core and valence regimes. To significantly improve the GFCCSD results for the main ionic states, a larger basis set can usually be employed, whereas the improvement of the GFCCSD results for the satellite states needs higher-order many-body terms to be included in the GFCC implementation.

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The electronic structure of benzene

Cited by 113 publications

References 12 publications

Fermi Level Alignment and Electronic Levels in “Molecular Wire” Self-Assembled Monolayers on Au

Fermi Level Alignment and Electronic Levels in “Molecular Wire” Self-Assembled Monolayers on Au

Electronic Structure Calculations of Carbon Nanomaterials

Green’s Function Coupled-Cluster Approach: Simulating Photoelectron Spectra for Realistic Molecular Systems

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