Growth and Assembly of Nanoscale Materials: Insights from
Simulation
Achieving the controlled synthesis
of colloidal nanomaterials with selected shapes and sizes is an important goal
for a variety of applications that can exploit their unique properties (e.g.,
optical, catalytic, magnetic, etc.). In the past decade, a number of promising
solution-phase synthesis techniques have been developed to fabricate various
nanostructures. A deep, fundamental understanding of the phenomena that promote
selective growth and assembly in these syntheses would enable tight control of
nanostructure morphologies in next-generation techniques. I will discuss our
efforts to understand how colloidal nanostructures assume selective shapes
during their synthesis. To highlight one of our research directions, I will
discuss our efforts to understand the workings of PVP, a structure-directing
molecule that facilitates the formation of selective Ag nanoparticle shapes. In
these studies, we use first-principles density-functional theory, molecular
dynamics (MD) simulations, and continuum theory to predict PVP-induced Ag
nanocrystal shapes in the 10-100 nm size range.
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