Theory of Nanostructured Materials
The Theory of Nanostructured Materials Facility at the Molecular Foundry is focused on expanding our understanding of materials at the nanoscale. Our research connects the structural and dynamical properties of materials to their functions, such as electrical conductivity and storage, light-harvesting for electricity and fuel, or gas separation and sequestration. We develop and employ a broad range of tools, including advanced electronic-structure theory, excited-state methods, model Hamiltonians, and statistical mechanical models. This combination of approaches reveals how materials behave at the nanoscale, in pursuit of materials and devices that meet global energy and sustainability needs.
Employing a range of leading-edge ground- and excited-state electronic structure methods, the fundamental atomic and electronic details of energy storage and transfer at well-defined materials interfaces are explored. The insight gained guides the design and optimization of new nanostructured materials for molecular-scale electronics, solar harvesting, water-splitting, carbon capture and thermoelectrics.
X-ray absorption spectra (XAS) of complex energy-relevant materials can be predicted and interpreted through a combined first-principles electronic structure and molecular dynamics approach, revealing atomic-level details of charge, bonding and dynamics. XAS simulations have revealed spectral features that are sensitive to dynamical degrees of freedom and local charge, which guide the design of new experiments to explore coordination chemistry in energy conversion contexts.
Self-assembly of molecular species is explored by combining quantum mechanically derived interaction parameters with statistical mechanics modeling, which can reveal arrested, non-equilibrium states that are evident in experiment. Such simplified models reveal the conditions which favor particular self-assembly motifs and outline design rules for bottom-up control of matter at the molecular scale.