Surface-deposited molecules and clusters: structure, surface-patterning, and bonding analysis

Anastassia Alexandrova, University of California, Los Angeles

Usage Details

Dr. Anastassia Alexandrova's lab is hosting one student from the XSEDE Scholars program, with a focus on studying small clusters/molecules on surfaces. Specifically we may focus on Carboranedithiols, which have been shown to assemble on Au{111} substrates and to form two-dimensional plastic lattices. We may also extend our effort to catalytic clusters of transition metals deposited on semiconductors. Plane-wave density functional theory (DFT) is employed to elucidate the energetics of different binding sites through the program Quantum Espresso. Analysis of Bader charge will be done in VASP. Mechanism analysis will be done in Gaussian and Quantum Espresso and In Silico STM images generated.

The second goal involves the development of the maximally localized Wannier functions method facilitated by machine learning, for the analysis of chemical bonding and electron transport mechanisms and pathways in surface-deposited entities, such as molecules and clusters. Wannier Functions (WFs) are interesting as they can give a different perspective on chemical bonding in materials. Instead of interpreting bonding from the “chemical” Lewis-structure-like prospective, WFs determine the maximal electron density, which correlates well to electron position.