COMPUTATIONAL MATERIALS SCIENCE NETWORK
of the
Department of Energy Basic Energy Sciences

COOPERATIVE RESEARCH TEAM
on

MULTISCALE STUDIES OF THE FORMATION AND
STABILITY OF SURFACE-BASED NANOSTRUCTURES

In this CMSN project, a team of distinguished researchers with highly complementary expertise is assembled to carry out multiscale studies of the formation, stability, and novel physical properties of important classes of surface-based nanostructures: nanoclusters and quantum dots (zero-dimensional, or 0D), quantum wires and quantum wire superlattices (1D) and ultrathin quantum films and platelets (2D). As is widely recognized, the ability to precisely control the formation of innovative nanostructures of technological significance, as well as to preserve their integrity under diverse practical conditions, is a grand challenge in nanoscience and nanotechnology. In particular, ordered arrays of quantum dots, quantum wires, and quantum wire superlattices of alternating magnetic and nonmagnetic (or insulating) elements are among the most desirable artificially-structured nanosystems of the experimental community, owing to their huge potential as elemental building blocks in future device applications. Our primary objective is to make major conceptual advances in growth science, characterized by fundamental understanding and accurate prediction of the evolution of the prototype nanostructures. This objective is to be achieved through collaborative computational efforts and development of new mathematical tools and algorithms to provide a coherent study of the problems from the electronic and atomistic to the continuum levels. Such advances in better structural control will not only facilitate more reliable property studies of such low-dimensional nanostructures, but will also enable direct comparison with experiments. The multiscale models and computational methods to be developed through the integrated efforts of the cooperative research team (CRT) will be optimized for application in other important areas of nanoscience as well.