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Tonnam Balankura edited untitled.tex
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Away from equilibrium,
the NC shape is governed by the kinetics of inter- and intrafacet atom diffusion, as well as by the kinetics of deposition to various
facets, and facets. At nonequilibrium growth conditions, the resulting shapes
at nonequilibrium growth conditions are expected to be different from the thermodynamic shapes.
Examples of well-known kinetic shapes are rod-like and highly branched (bi- and tripods) structures \cite{Xiong_2007}. When NCs grow beyond a
certain critical size, the relative atom deposition rate to various facets
should be the main factor becomes a major influence in
determining the NC shape. In this
kinetically-controlled growth regime, the kinetic Wulff construction can
be used to predict the shape evolution of faceted crystal growth
as described in based on the
supporting information. surface kinetics \cite{Du_2005,frank1958growth,osher1997wulff}. Based on a 3-dimensional shape evolution calculation, we correlate the relative flux of deposition to \{111\} and \{100\} facets $\frac{F_{111}}{F_{100}}$ and the resulting kinetic Wulff shape in the reversible octahedron-to-cube transformation \cite{Zhang_2006}. Figure 1 shows the shape progression was a function of the relative atom flux $\frac{F_{111}}{F_{100}}$. When the relative flux to \{100\} facets is more than twice of the flux to \{111\} facets, we expect to observe octahedra. As $F_{111}$ increases relative to $F_{100}$, we observe a shape progression to cubo-octahedra to truncated cubes and eventually to cubes for $\frac{F_{111}}{F_{100}} >= \sqrt{3}$. In this work, we choose the seed-mediated Ag polyol synthesis with PVP as the model and use large scale MD simulations to quantify $F_{100}$ and $F_{111}$ and construct kinetic Wulff shape plot to probe the cube-to-octahedron transformation. Our study reveals the mechanism by which SDAs impart shape selectivity.