Multiscale Modeling of Core-Shell Nanostructures

The objective of the proposed research is to understand the influence of morphological configurations, interfaces, and chemical composition on the properties of core-shell metal/metal and metal/semiconductor nanoparticles using computational material science and quantum chemistry approaches. The PIs from the Mechanical Engineering and Physic Departments at New Mexico State University (NMSU) join their expertise to accomplish this research objective. Core-shell nanoparticles possess many unique electronic and physical properties and can find successful applications in a wide variety of scientific, engineering, and technological fields. The research will focus on the following areas:

• Properties of bimetallic core-shell nanostructures. Various core-shell nanoparticles with different morphological configurations will be constructed for bimetallic core-shell nanostructures such as Co/Au, Co/Pd, Co/Pt, Co/Cu, FePt/Fe3O4. A molecular dynamics approach based on empirical potentials will be applied to model the structure and to determine the lowest energy configurations. The final optimized low-energy geometries of core-shell nanoparticles will be used for the first-principles calculations of electronic, and magnetic properties of these structures.
• Properties of metal/semiconductor core-shell nanostructures. The optimized low-energy geometries of core-shell nanoparticles obtained by a molecular dynamics will be used in the framework of Density Functional Theory (DFT) and Time Dependent Density Functional Theory (TDDFT) formalisms to obtain the electronic structures, surface and interface energies, absorption properties, and optical gaps of core-shell nanoparticles of various morphological configurations. Our study will focus on the properties of metal/semiconductor nanostructures such as Fe/ZnS, Co/CdSe. The results of these calculations will be correlated and compared with available experimental results, including the ongoing studies of core-shell nanostructures currently conducted at Los Alamos National Laboratory.

The research described will have a broad impact on many areas of modern technology that utilize nanostructured materials and employ complex computational algorithms, particularly on nanotechnology, microelectronics, and information technology. This research will lead to potential breakthrough and accelerated development of multifunctional materials for various engineering applications. The key to success of the proposed research lies in seamless integration of computational physics and computational mechanics. The proposed research program offers a cross-disciplinary approach that helps establish strong connections between fundamental science and potential applications in nanomaterial technology. The proposed research also makes a strong commitment to outreach and education in the framework of the cross-disciplinary Engineering Physics program recently introduced at the Mechanical Engineering and Physics Departments at NMSU.