Efficient Basis Sets for Core-Excited States Motivated by Slater’s Rules

2022 ◽  
Author(s):  
Jin Qian ◽  
Ethan Crumlin ◽  
David Prendergast
Keyword(s):  
Excited States ◽  
Atoms In Molecules ◽  
Basis Sets ◽  
Photoemission Spectroscopy ◽  
Atomic Core ◽  
X Ray ◽  
Characterization Technique

X-ray photoemission spectroscopy is a commonly applied characterization technique that probes the local chemistry of atoms in molecules and materials via the photoexcitation of electrons from atomic core orbitals. These...

Synthesis and characterization of TiN / Ti / AISI 410 coatings

2018 ◽  
Vol 2 (1) ◽  
pp. 7
Author(s):  
S Chirino ◽  
Jaime Diaz ◽  
N Monteblanco ◽  
E Valderrama
Keyword(s):  
Synthesis And Characterization ◽  
Photoemission Spectroscopy ◽  
X Ray Diffraction ◽  
X Ray ◽  
Columnar Grains ◽  
Tin Thin Films ◽  
Steel Aisi ◽  
Interacting Surfaces ◽  
Stainless Steel Aisi

The synthesis and characterization of Ti and TiN thin films of different thicknesses was carried out on a martensitic stainless steel AISI 410 substrate used for tool manufacturing. The mechanical parameters between the interacting surfaces such as thickness, adhesion and hardness were measured. By means of the scanning electron microscope (SEM) the superficial morphology of the Ti/TiN interface was observed, finding that the growth was of columnar grains and by means of EDAX the existence of titanium was verified.  Using X-ray diffraction (XRD) it was possible to observe the presence of residual stresses (~ -3.1 GPa) due to the different crystalline phases in the coating. Under X-ray photoemission spectroscopy (XPS) it was possible to observe the molecular chemical composition of the coating surface, being Ti-N, Ti-N-O and Ti-O the predominant ones.

Electronic Study of Pt-Ga Intermetallic Compounds Using X-Ray Photoemission Spectroscopy

1990 ◽  
Author(s):  
Young K. Kim ◽  
David K. Shuh ◽  
R. S. Williams ◽  
Larry P. Sadwick ◽  
Kang L. Wang
Keyword(s):  
Intermetallic Compounds ◽  
Photoemission Spectroscopy ◽  
X Ray

scholarly journals Electronic Structure of n-Cycloparaphenylenes Directly Observed by Photoemission Spectroscopy

2021 ◽  
Author(s):  
Kaname Kanai ◽  
Takuya Inoue ◽  
Takaya Furuichi ◽  
Kaito Shinoda ◽  
Takashi Iwahashi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Electronic Structures ◽  
Photoemission Spectroscopy ◽  
Cyclic Structure ◽  
Visible Absorption ◽  
X Ray ◽  
Inverse Photoemission

A series of n-cycloparaphenylenes ([n]CPP) were studied by ultraviolet photoemission, inverse photoemission, ultraviolet-visible absorption, and X-ray photoemission spectroscopy to detect their unique electronic structures. [n]CPP has a cyclic structure in...

scholarly journals The Degree of Oxidation of Graphene Oxide

Nanomaterials ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 560
Author(s):  
Alexandra Carvalho ◽  
Mariana C. F. Costa ◽  
Valeria S. Marangoni ◽  
Pei Rou Ng ◽  
Thi Le Hang Nguyen ◽  
...  
Keyword(s):  
Graphene Oxide ◽  
Ab Initio ◽  
State Of The Art ◽  
High Accuracy ◽  
Precise Determination ◽  
Photoemission Spectroscopy ◽  
Pristine Graphene ◽  
X Ray ◽  
Degree Of Oxidation

We show that the degree of oxidation of graphene oxide (GO) can be obtained by using a combination of state-of-the-art ab initio computational modeling and X-ray photoemission spectroscopy (XPS). We show that the shift of the XPS C1s peak relative to pristine graphene, ΔEC1s, can be described with high accuracy by ΔEC1s=A(cO−cl)2+E0, where c0 is the oxygen concentration, A=52.3 eV, cl=0.122, and E0=1.22 eV. Our results demonstrate a precise determination of the oxygen content of GO samples.

scholarly journals Characterization of Charge States in Conducting Organic Nanoparticles by X-ray Photoemission Spectroscopy

Materials ◽  
2021 ◽  
Vol 14 (8) ◽  
pp. 2058
Author(s):  
Jordi Fraxedas ◽  
Antje Vollmer ◽  
Norbert Koch ◽  
Dominique de Caro ◽  
Kane Jacob ◽  
...  
Keyword(s):  
Partial Oxidation ◽  
Chemical Shifts ◽  
Large Family ◽  
Photoemission Spectroscopy ◽  
Intrinsic Structure ◽  
X Ray ◽  
Level Lines ◽  
Donor And Acceptor ◽  
Electronic Configurations

The metallic and semiconducting character of a large family of organic materials based on the electron donor molecule tetrathiafulvalene (TTF) is rooted in the partial oxidation (charge transfer or mixed valency) of TTF derivatives leading to partially filled molecular orbital-based electronic bands. The intrinsic structure of such complexes, with segregated donor and acceptor molecular chains or planes, leads to anisotropic electronic properties (quasi one-dimensional or two-dimensional) and morphology (needle-like or platelet-like crystals). Recently, such materials have been synthesized as nanoparticles by intentionally frustrating the intrinsic anisotropic growth. X-ray photoemission spectroscopy (XPS) has emerged as a valuable technique to characterize the transfer of charge due to its ability to discriminate the different chemical environments or electronic configurations manifested by chemical shifts of core level lines in high-resolution spectra. Since the photoemission process is inherently fast (well below the femtosecond time scale), dynamic processes can be efficiently explored. We determine here the fingerprint of partial oxidation on the photoemission lines of nanoparticles of selected TTF-based conductors.

scholarly journals Applications of quantum computing for investigations of electronic transitions in phenylsulfonyl-carbazole TADF emitters

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Qi Gao ◽  
Gavin O. Jones ◽  
Mario Motta ◽  
Michihiko Sugawara ◽  
Hiroshi C. Watanabe ◽  
...  
Keyword(s):  
Excited States ◽  
Excellent Agreement ◽  
Light Emitting Diode ◽  
Delayed Fluorescence ◽  
Basis Sets ◽  
Quantum Equation ◽  
Quantum Simulations ◽  
Quantum Simulators ◽  
Error Mitigation ◽  
Correct Energy

AbstractA quantum chemistry study of the first singlet (S1) and triplet (T1) excited states of phenylsulfonyl-carbazole compounds, proposed as useful thermally activated delayed fluorescence (TADF) emitters for organic light emitting diode (OLED) applications, was performed with the quantum Equation-Of-Motion Variational Quantum Eigensolver (qEOM-VQE) and Variational Quantum Deflation (VQD) algorithms on quantum simulators and devices. These quantum simulations were performed with double zeta quality basis sets on an active space comprising the highest occupied and lowest unoccupied molecular orbitals (HOMO, LUMO) of the TADF molecules. The differences in energy separations between S1 and T1 (ΔEST) predicted by calculations on quantum simulators were found to be in excellent agreement with experimental data. Differences of 17 and 88 mHa with respect to exact energies were found for excited states by using the qEOM-VQE and VQD algorithms, respectively, to perform simulations on quantum devices without error mitigation. By utilizing state tomography to purify the quantum states and correct energy values, the large errors found for unmitigated results could be improved to differences of, at most, 4 mHa with respect to exact values. Consequently, excellent agreement could be found between values of ΔEST predicted by quantum simulations and those found in experiments.

Valence transition in polycrystalline Eu(Rh 1–x Co x ) 2 Si 2 studied by hard x-ray photoemission spectroscopy

2017 ◽  
Vol 220 ◽  
pp. 28-32 ◽  
Author(s):  
Katsuya Ichiki ◽  
Takayuki Matsumoto ◽  
Hiroaki Anzai ◽  
Ryohei Takeshita ◽  
Kodai Abe ◽  
...  
Keyword(s):  
Photoemission Spectroscopy ◽  
Valence Transition ◽  
X Ray

Characterization of reconstructed SiC(100) surfaces using soft‐x‐ray photoemission spectroscopy

1995 ◽  
Vol 66 (4) ◽  
pp. 475-477 ◽  
Author(s):  
V. M. Bermudez ◽  
J. P. Long
Keyword(s):  
Photoemission Spectroscopy ◽  
X Ray
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