Development of Analysis Method for Adsorption Site of Organic Molecule Determination Using Wave Number Space Resolved Photoelectron Spectroscopy

Niki, Kaori; Nozaki, Misa; KURIHARA, Shumpei; Komiya, Naoki

doi:10.1380/vss.63.336

Cited by 3 publications

(4 citation statements)

References 16 publications

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“…where the modulus is supposed to be entrywise applied for a vector, i.e. (10) for given A, z⃗ and Δ. This kind of problem is called the phase retrieval problem and is an NP-hard problem in general.…”

Section: ■ Methodsmentioning

confidence: 99%

“…Here, tr(X) stands for the trace of a square matrix X, which is the sum of the diagonal entries. The problem (10) is equivalent to…”

Section: ■ Methodsmentioning

confidence: 99%

“…This kind of problem is called the phase retrieval problem and is an NP-hard problem in general. It is therefore hard to solve (10), as it is.…”

Section: ■ Methodsmentioning

confidence: 99%

“…POT can reconstruct the Frontier orbitals’ three-dimensional (3D) shape, including the wave function’s phase. It has been applied to visualize not only the static shape of the molecules ,− but also the chemical modification of the molecules during the surface reactions. Furthermore, POT has been combined with pump–probe methods to image the ultrafast dynamics of the wave functions in the excited states .…”

Section: Introductionmentioning

confidence: 99%

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Photoemission Orbital Tomography Using a Robust Sparse PhaseLift

Niki,

Asano,

Sakanoue

et al. 2024

J. Phys. Chem. A

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Photoemission orbital tomography (POT) from photoelectron momentum maps (PMMs) is a powerful technique that visualizes the shape of the molecular orbitals (MOs) of molecular films. For further utilization of POT, a simple and lowcost method of POT is highly required. Here, we propose a new POT method based on the PhaseLift algorithm (PhaseLift POT). This method utilizes a lifting procedure to convert the PMM, which is a second-order polynomial of MO coefficients, into a firstorder polynomial of the lifted MO coefficients and further relaxes the equality constraint for a given PMM. We also established a method to improve the accuracy of phase retrieval from the noisy PMM data by using sparsity for MO coefficients (sparse PhaseLift POT). These methods make it possible to reconstruct the three-dimensional MOs, including phases of the wave function, directly from a single experimental PMM. This method can also precisely determine the adsorption-induced molecular deformations with an accuracy of 0.05 [Å]. Furthermore, the robust sparse PhaseLift POT is robust against unavoidable noise in the experimental PMMs due to the relaxation of the matching condition for a given PMM. Therefore, this will be an innovative tool for POT, especially for analyzing the dynamics of the molecules during the chemical reaction and excitation processes.

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Section: ■ Methodsmentioning

confidence: 99%

“…Here, tr(X) stands for the trace of a square matrix X, which is the sum of the diagonal entries. The problem (10) is equivalent to…”

Section: ■ Methodsmentioning

confidence: 99%

“…This kind of problem is called the phase retrieval problem and is an NP-hard problem in general. It is therefore hard to solve (10), as it is.…”

Section: ■ Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Photoemission Orbital Tomography Using a Robust Sparse PhaseLift

Niki,

Asano,

Sakanoue

et al. 2024

J. Phys. Chem. A

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A Faster Method of Photoelectron Intensity Calculation Based on Multiple Scattering Theory

Haniuda

Nozaki

Niki

2022

e-J. Surf. Sci. Nanotechnol.

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Photoelectron momentum maps (PMMs) have the potential to reveal vari-8 ous physical properties of organic molecules adsorbed on the substrate. It has 9 been reported that the multiple scattering theory may be required for precise 10 analysis of the PMMs. However, simulation of the PMMs including the mul-11 tiple scattering is computationally demanding, which makes the detailed 12 analysis difficult. Here, we propose simple and efficient methods to evaluate 13 the multiple scattering processes, by reducing the number of matrix multipli-14 cations. We applied the methods to a copper phthalocyanine molecule and 15 show that the simulated PMMs converges in a few scattering processes with 16 greatly reduced computational time as compared with the standard multipli-17 cation method.

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