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How to visualize molecular orbitals?

How to visualize molecular orbitals?

Science News

Researchers Develop a Simpler Method for Precise Molecular Orbital Visualization

Innovative Technique Revolutionizes Analysis of Molecular Dynamics in Films

A team of researchers from Chiba University, the University of Tsukuba, and Hiroshima City University has developed a groundbreaking method for analyzing molecular dynamics and deformations in molecular films. This new technique enhances the capabilities of Photoemission Orbital Tomography (POT), a robust tool for mapping electron states within molecules, specifically identifying their molecular orbitals. Traditional POT methods are often expensive and complex, but the new approach promises to streamline the process, making it more efficient and accessible.

Revolutionizing Materials Science with Advanced POT

The study, recently published in the Journal of Physical Chemistry A, details how the new POT method utilizes the PhaseLift algorithm to accurately determine molecular orbitals in a single run. This innovation could significantly impact technological advancements across various fields, including medicine, consumer electronics, and energy generation, by providing a more efficient tool for monitoring molecular dynamics.

Challenges in Traditional POT

Traditional POT techniques face several challenges. They require multiple rounds of measurements at different photon energies to reconstruct three-dimensional molecular orbitals, involve complex experimental protocols, and need to be combined with other analytical techniques to account for molecular orientation and deformations. Additionally, they are sensitive to noise in the data, making it difficult to observe small molecular orbitals.

The PhaseLift Solution

To overcome these challenges, the research team, led by Associate Professor Kaori Niki from Chiba University, developed a novel POT technique based on the PhaseLift algorithm. This algorithm, a powerful tool in signal and image processing, helps reconstruct signals or images from incomplete or indirect measurements. By simplifying photoelectron momentum maps (PMMs) obtained through POT, the researchers could more accurately calculate molecular orbitals.

Key Advantages and Experimental Validation

The new method allows for precise molecular orbitals to be obtained from a single set of PMM measurements and is more effective at handling noisy data. This is achieved through sparsity-based techniques that limit the solution space to the most relevant molecular orbitals. Both theoretical analyses and experimental tests confirmed the validity of this innovative approach.

“This research was a collaboration between mathematicians, information theorists, and physical scientists, including both experimentalists and theorists,” explains Prof. Niki. “Leveraging their expertise, we have achieved successful cross-disciplinary fusion research. This collaborative approach has enabled us to overcome previous challenges and deliver a POT method that holds promise for broader accessibility and applicability.”

Implications for Future Research and Development

The new technique will allow scientists to visualize the electronic states of molecules in thin film materials more easily, enhancing the understanding of relevant physical properties and leading to new smart material designs. “Our developed method represents a breakthrough in the visualization of the electronic states of materials that were previously challenging to observe,” comments Prof. Niki.

Recognizing the potential of the PhaseLift-based POT, Prof. Niki and her team aim to become pioneers in this emerging research field. “In anticipation of the global spread of PMM, I hope that we can establish a center specializing in PMM analysis ahead of the rest of the world,” she remarks. “This core institute will hopefully become a hub of innovation, driving the development of numerous new materials that will support the Japanese economy for the next half-century.”


Title of original paper: Photoemission Orbital Tomography Using a Robust Sparse PhaseLift

Journal: Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.3c06506

About Associate Professor Kaori Niki

Prof. Kaori Niki obtained her PhD in Engineering from the University of Tokyo in 2008. She joined Chiba University in 2012, where she currently serves as Associate Professor. She specializes in nanotechnology and nanomaterials, with a particular focus on organic thin films, photoelectron spectroscopy, magnetic materials, artificial intelligence, and surface science. Furthermore, she has published over 20 peer-reviewed papers on these topics. Lastly, she is also a member of the Japan XAFS Society, The Physical Society of Japan, and the Japan Society for Vacuum Surface Science.

How to visualize molecular orbitals?

Photoemission Orbital Tomography Using a Robust Sparse PhaseLift | The Journal of Physical Chemistry A (