EXTENDED ABSTRACT: Single-molecule electronics aims to utilize the extremely small size of individual molecules as functional units for electronic devices, addressing the challenges posed by the continual reduction in semiconductor dimensions. In the highly microscopic environment, the coupling between molecules and electrodes introduces randomness and diversity in the interface structure, rendering the control of quantum transport behaviors challenging and presenting complex statistical characteristics. However, traditional theoretical calculations, based on assumed structural models, struggle to quantitatively interpret the statistical variations observed in experiments. In response to these challenges, this report integrates a data-driven statistical learning approach into the study of single-molecule science, building upon first-principles
high-throughput calculations. By employing a statistical method based on linear regression, a simple and versatile molecular dipole moment descriptor is established. This descriptor quantitatively characterizes the influence of substituent electronic effects and spatial cooperative effects on the interface energy level alignment, forming a structure-property relationship between the microscopic structure of single molecules and their electronic conduction. Additionally, using a machine learning model based on atomic neural networks, an accurate force field potential is constructed at the level of first-principles precision. This enables precise reproduction of the mechanical breaking processes of molecular junctions, and, through linear dimensionality reduction and clustering algorithms, facilitates the classification and identification of conduction features.
Keywords: Van der Waals force; Density Functional Theory; Interface; Adsorbent; Reaction
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Wei Liu is a professor at Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, a recipient of the National Excellent Youth Program, and the deputy director of the State Key Laboratory of Rare Earth Resource Utilization. He obtained his bachelor’s and Ph.D. degrees from Jilin University in 2003 and 2009, respectively. During his doctoral studies, he spent two years as a joint Ph.D. student at the University of California, Davis. From 2010 to 2014, he worked as a postdoctoral researcher and Humboldt scholar at the Fritz Haber Institute of the Max Planck Society in Germany. From 2014 to 2023, he served as a professor at the School of Materials Science and Engineering at Nanjing University of Science and Technology. In 2023, he joined the Changchun Institute of Applied Chemistry as the deputy director of the State Key Laboratory of Rare Earth Resource Utilization. His research focuses on computational materials science and surface physical chemistry. In the past five years, he has published 42 papers as a corresponding author in mainstream international academic journals, including 1 in Nat. Electron., 2 in Nat. Commun., 6 in J. Am. Chem. Soc., and 2 in Angew. Chem. He has been granted 7 national invention patents and holds 6 computer software copyrights. He has been invited to serve as an editorial board member of the Journal of Physical Chemistry A/B/C, a publication of the American Chemical Society, and as an expert of the 7th Council of the Chinese Society of Rare Earths.