Professor Alexander Boldyrev of Utah State University is funded by the Chemical Structure, Dynamics and Mechanisms A (CSDM-A) Program for research to develop new theoretical tools to rationalize bonding, structure, stability, and reactivity of novel and unusual chemical species. The newly developed Adaptive Natural Density Partitioning (AdNDP) and Solid State Adaptive Natural Density Partitioning (SSAdNDP) methods for solids, biomolecules and reaction intermediates will advance the ability to decipher chemical bonding in clusters, nanoparticles, solids, biomolecules, catalysts, as well as to study mechanisms of chemical reactions. The results obtained in these studies can have significant potential for future advancement of nanotechnology, catalysis, material science and biotechnology.
This project is assessing the potential of the AdNDP and SSAdNDP methods for interpreting a general electronic wavefunction of molecules, clusters, condensed phase materials and their surfaces, clusters on the surfaces of solids, molecules adsorbed on clusters on the surfaces, and interfaces of two solids. First, a software program capable of finding global minimum and other low-lying isomers of main group and transition metal clusters on the surface of solids is being developed. The way gas phase clusters are altered upon binding to surfaces also is being addressed. Second, these methods are being applied to investigate the 2D-3D transition in negatively charged pure and doped boron clusters and the electronic spectra of boron clusters. Third, the SSAdNDP software is being used to elucidate the chemical bonding in solid-state phosphide compounds. The broader impacts involve the incorporation of these methods into teaching computational and quantum chemistry to undergraduate and graduate students, as well as to high school students during the annual Utah State University High School Summer Internship. Teaching the methods is beneficial to students as it is the only tool capable of rendering a complete chemical bonding picture for molecules featuring both localized and delocalized bonding.
