Equivalent core-hole time-dependent density functional theory calculations of carbon 1s shake-up states of phthalocyanine

Brena, Barbara; Luo, Yi; Nyberg, M.; Carniato, S.; Nilson, Katharina; Alfredsson, Ylvi; Åhlund, John; Mårtensson, Nils; Siegbahn, Hans; Puglia, Carla

doi:10.1103/physrevb.70.195214

Cited by 101 publications

(85 citation statements)

References 23 publications

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“…2, the C1s spectral line consists of three well separated features. The origin of these peaks has been characterized in a previous study by Brena et al, 30 which found that the main feature (at about 284.5 eV) stems from the contribution of the benzene carbons (C b , see Fig. 1), whereas the peak at about 286 eV is a superposition of features, due to the contribution of pyrrole carbons (C p , see Fig.…”

Section: Resultsmentioning

confidence: 97%

Potassium-intercalated H2Pc films: Alkali-induced electronic and geometrical modifications

Åhlund

Shariati

Schiessling

et al. 2012

The Journal of Chemical Physics

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Potassium-intercalated H2Pc filmsNilson, K.; Ahlund, J.; Shariati, M. -N.; Schiessling, J.; Palmgren, P.; Brena, B.; Gothelid, E.; Hennies, F.; Huismans, Y.; Evangelista, F. Take-down policy If you believe that this document breaches copyright please contact us providing details, and we will remove access to the work immediately and investigate your claim.Downloaded from the University of Groningen/UMCG research database (Pure): http://www.rug.nl/research/portal. For technical reasons the number of authors shown on this cover page is limited to 10 maximum. X-ray spectroscopy studies of potassium intercalated metal-free phthalocyanine multilayers adsorbed on Al(110) have been undertaken. Photoelectron spectroscopy measurements show the presence of several charge states of the molecules upon K intercalation, due to a charge transfer from the alkali. In addition, the comparison of valence band photoemission spectra with the density functional theory calculations of the density of states of the H 2 Pc − anion indicates a filling of the formerly lowest unoccupied molecular orbital by charge transfer from the alkali. This is further confirmed by x-ray absorption spectroscopy (XAS) studies, which show a decreased density of unoccupied states. XAS measurements in different experimental geometries reveal that the molecules in the pristine film are standing upright on the surface or are only slightly tilted away from the surface normal but upon K intercalation, the molecular orientation is changed in that the tilt angle of the molecules increases.

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Section: Resultsmentioning

confidence: 97%

Potassium-intercalated H2Pc films: Alkali-induced electronic and geometrical modifications

Åhlund

Shariati

Schiessling

et al. 2012

The Journal of Chemical Physics

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“…27,28 The use of the ECH approximation in the XPS shake-up satellites has already been illustrated in several semiempirical computations. [48][49][50] The combination of the ECH approximation and the TDDFT technique provides an efficient and accurate procedure for the computations of all possible multiple valence electron excitations with inclusion of the electron correlation.…”

Section: 47mentioning

confidence: 99%

“…Although there are many developed methods for the simulations of NEXAFS and XES spectra at a relatively high theoretical level, for instance, the full core-hole potential method for NEXAFS at the level of density functional theory (DFT), [24][25][26] the simulation of the XPS shake-up satellites of large-scale molecules still presents great challenge for computations at high theoretical level. Brena et al have recently proposed an approach to calculate the shake-up satellites based on the equivalent core hole time-dependent density functional theory (ECH-TDDFT), 27,28 in which the core hole has been approximated by the equivalent core (also donated as Z + 1 approximation), and the valence excitations in the presence of the core hole are computed by using TDDFT calculations within the Z + 1 approximation. The applicability of the ECH-TDDFT approach has been demonstrated by simulations of the shake-up satellites of benzene and another rather large molecule-metal free phthalocyanine.…”

Section: Introductionmentioning

confidence: 99%

“…The applicability of the ECH-TDDFT approach has been demonstrated by simulations of the shake-up satellites of benzene and another rather large molecule-metal free phthalocyanine. 27,28 Our recently developed equivalent core hole Kohn-Sham (ECH-KS) density functional theory approach 29 has enforced further approximations in the simulations of the XPS shakeup satellites, in which only the one-electron transition between molecular orbitals within core-hole potential is considered. Notice that the one-electron transition is often the dominant process for shake-up, the calculated shake-up satellites from the ECH-KS approach show remarkable agreement with results of the ECH-TDDFT calculations and available experiments.…”

Section: Introductionmentioning

confidence: 99%

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A comparative theoretical study on core-hole excitation spectra of azafullerene and its derivatives

Deng

Gao

Deng

et al. 2014

The Journal of Chemical Physics

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The core-hole excitation spectra-near-edge x-ray absorption spectroscopy (NEXAFS), x-ray emission spectroscopy (XES), and x-ray photoelectron spectroscopy (XPS) shake-up satellites have been simulated at the level of density functional theory for the azafullerene C 59 N and its derivatives (C 59 N) + , C 59 HN, (C 59 N) 2 , and C 59 N-C 60 , in which the XPS shake-up satellites were simulated using our developed equivalent core hole Kohn-Sham (ECH-KS) density functional theory approach [B. Gao, Z. Wu, and Y. Luo, J. Chem. Phys. 128, 234704 (2008)] which aims for the study of XPS shake-up satellites of large-scale molecules. Our calculated spectra are generally in good agreement with available experimental results that validates the use of the ECH-KS method in the present work. The nitrogen K-edge NEXAFS, XES, and XPS shake-up satellites spectra in general can be used as fingerprints to distinguish the azafullerene C 59 N and its different derivatives. Meanwhile, different carbon K-edge spectra could also provide detailed information of (local) electronic structures of different molecules. In particular, a peak (at around 284.5 eV) in the carbon K-edge NEXAFS spectrum of the heterodimer C 59 N-C 60 is confirmed to be related to the electron transfer from the C 59 N part to the C 60 part in this charge-transfer complex. © 2014 AIP Publishing LLC.

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“…The shoulder S B and the feature S P are the satellites of the B and P components, respectively. [21][22][23][24][25][26][27] The ratio of the B to P components, taking into account the satellites, is very close to theoretically expected value of 3. The main N 1 s peak of the lowest spectrum in Fig.…”

Section: -2mentioning

confidence: 99%

Morphology and properties of a hybrid organic-inorganic system: Al nanoparticles embedded into CuPc thin film

Молодцова

Аристова

Babenkov

et al. 2014

Journal of Applied Physics

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The evolution of the morphology and the electronic structure of the hybrid organic-inorganic system composed of aluminum nanoparticles (NPs) distributed in an organic semiconductor matrix—copper phthalocyanine (CuPc)—as a function of nominal aluminum content was studied by transmission electron microscopy and by photoemission spectroscopy methods. The aluminum atoms deposited onto the CuPc surface diffuse into the organic matrix and self-assemble to NPs in a well-defined manner with a narrow diameter distribution, which depends on the amount of aluminum that is evaporated onto the CuPc film. We find clear evidence of a charge transfer from Al to CuPc and we have been able to determine the lattice sites where Al ions sit. The finally at high coverage about 64 Å the formation of metallic aluminum overlayer on CuPc thin film takes place.

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Equivalent core-hole time-dependent density functional theory calculations of carbon 1s shake-up states of phthalocyanine

Cited by 101 publications

References 23 publications

Potassium-intercalated H2Pc films: Alkali-induced electronic and geometrical modifications

Potassium-intercalated H2Pc films: Alkali-induced electronic and geometrical modifications

A comparative theoretical study on core-hole excitation spectra of azafullerene and its derivatives

Morphology and properties of a hybrid organic-inorganic system: Al nanoparticles embedded into CuPc thin film

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