Department of Chemistry Seminar – Professor Wanlu Li
About the event
Wanlu Li, Ph.D.
Assistant Professor
Aiiso Yufeng Li Family Department of Chemical and Nano Engineering
Affiliated Faculty, Program in Materials Science and Engineering
University of California San Diego
Host: Dr. Ivan Popov
Title: Lanthanide/Actinide-Doped Boron Nanoclusters
Abstract: Lanthanide and actinide compounds are known for exhibiting diverse chemical bonding and oxidation states, owing to the variation in valence shells available for chemical bonding and the influence of relativistic effects. On the other hand, boron clusters have demonstrated tunable bonding activity due to their diverse geometries and electronic structures, which vary with cluster size. Leveraging the electron deficiency of boron clusters, doping with lanthanide or actinide metals introduces unique bonding patterns, non-traditional oxidation states, and enriched cluster geometries.
To explore these systems, we recently developed a global minimum search package called San Diego Global Minimum Search (SDGMS). This package utilizes a “Guaranteed Escape” algorithm combined with supervised seed generation techniques to effectively identify global minimum structures of metal-doped boride clusters. Our studies revealed several intriguing discoveries: singly-doped “borozenes” exhibiting rare low oxidation states of lanthanide/actinide elements, doubly-doped “inverse sandwiches” with d-p δ unprecedented bonding configurations, and the first triply-doped metallo-borospherene.
These theoretical findings were validated through the comparison with experimental results obtained via photoelectron spectroscopy, confirming the predicted structural and electronic properties. This work advances the synthesis of lanthanide/actinide boride materials and deepens our understanding of stability and bonding in lanthanide and actinide chemistry.
Bio: Dr. Wanlu Li is an Assistant Professor in the Department of Chemical and Nano Engineering at the University of California, San Diego. In 2019, she obtained her Ph.D. from Tsinghua University under the supervision of Prof. Jun Li and completed her postdoctoral research from 2019 to 2023 with Prof. Teresa Head-Gordon at the University of California, Berkeley and Lawrence Berkeley National Laboratory. In 2021, Dr. Li received the American Chemical Society’s Physical Chemistry Young Investigator Award. In July 2023, she established her independent research group at UCSD, focusing on advancing density functional theory, wavefunction theory, molecular dynamics, and machine learning methodologies. Dr. Li’s research group explores several key areas including: (a) Large time-scale and length-scale modeling of lithium batteries; (b) Advancing computational modeling and catalyst design under realistic conditions; (c) Investigating the electronic structure, spectroscopy, and chemical bonding of size-selected metal (3d/4f/5f) nanoclusters and nanoalloys; (d) Developing machine learning frameworks for atomic potentials and material descriptors for catalyst design. To date, she has published over 65 scientific papers and has received almost 3000 citations, the H-index is 32.