This award supports theoretical and computational research and education to explore a novel approach for growing metal and semiconductor nanostructures using a unique class of templates called molecule corrals. Research will focus on three areas: (1) quantitative determination of the kinetic and thermodynamic growth parameters from first-principles theory; (2) computer simulation of growth morphology and dynamics inside molecule corrals; and (3) development of fundamental theories of growth modes and nanostructure formation on the molecule-corral templates. Theoretical and computational techniques will be applied to tackle the proposed problems at both the microscopic and macroscopic level. Multiscale (electronic-atomic-continuum) theories will be developed to investigate growth mechanisms of nanostructures on molecule corrals. These include: (1) atomistic calculations of adatom adsorption, diffusion, and interaction with corral step edges using first-principles total-energy methods; (2) atomistic simulation of two-dimensional (2D) island formation, morphological evolution, and growth dynamics inside molecule corrals using kinetic Monte Carlo method; (3) mesoscopic modeling of strain effects on 2D growth inside molecule corrals, in particular the formation of nanoscale quantum platelets, rings, and disks, within the framework of continuum elastic theory; and (4) electronic energy calculation of stability of metallic nanodisks and nanomesas within the electronic growth model. Large-scale atomistic simulations will be performed on local Beowulf clusters and on parallel supercomputers at NSF supercomputing centers. A scientific objective is to provide new insights into the understanding of heteroepitaxial growth on patterned substrates and of integration of dissimilar classes of materials (metals vs. semiconductors) on the same platform and to obtain fundamental knowledge for establishing a novel and versatile approach for growing nanostructures. The specific goals are to lay the groundwork for understanding the growth mechanisms of metal (Au and Ni) and semiconductor (Si) nanostructures on the unique templates of molecule corrals and to establish the optimal template structures, growth conditions, and materials combinations for growing nanostructures with controlled size, shape, and density. This project will involve students in the research as part of the educational experience. The computational part of the project will help to enrich a new graduate-level course, "computational materials science---atomic simulations," developed recently by the PI for Materials Science and Engineering majors. Some computational codes developed in this project will be made available as shared resources for research and education. Efforts will be made to broadly disseminate the work and to educate the general public about Nanoscale science and technology. %%% This award supports theoretical and computational research and education to explore a novel approach for growing metal and semiconductor nanostructures using a unique class of templates called molecule corrals. Research will focus on three areas: (1) quantitative determination of the kinetic and thermodynamic growth parameters from first-principles theory; (2) computer simulation of growth morphology and dynamics inside molecule corrals; and (3) development of fundamental theories of growth modes and nanostructure formation on the molecule-corral templates. Theoretical and computational techniques will be applied to tackle the proposed problems at both the microscopic and macroscopic level. Multiscale (electronic-atomic-continuum) theories will be developed to investigate growth mechanisms of nanostructures on molecule corrals. Some of the work will involve large-scale atomistic simulations, which will be performed on local Beowulf clusters and on parallel supercomputers at NSF supercomputing centers. The scientific objective is to obtain fundamental knowledge for establishing a novel and versatile approach for growing nanostructures. The specific goals are to lay the groundwork for understanding the growth mechanisms of metal and semiconductor nanostructures on templates of molecule corrals and to establish the optimal template structures, growth conditions, and materials combinations for growing nanostructures with controlled size, shape, and density. This project will involve students in the research as part of the educational experience. The computational part of the project will help to enrich a new graduate-level course, "computational materials science---atomic simulations," developed recently by the PI for Materials Science and Engineering majors. Some computational codes developed in this project will be made available as shared resources for research and education. Efforts will be made to broadly disseminate the work and to educate the general public about Nanoscale science and technology. ***
