Growth Mechanism of Five-Fold Twinned Ag Nanowires from Multiscale Theory and Simulations

X Qi and ZH Chen and TY Yan and KA Fichthorn, ACS NANO, 13, 4647-4656 (2019).

DOI: 10.1021/acsnano.9b00820

Five-fold twinned metal nanowires can be 400 synthesized with high aspect ratios via solution-phase methods. The origins of their anisotropic growth, however, are poorly understood. We combine atomic- scale, mesoscale, and continuum theoretical methods to predict growth morphologies of Ag nanowires from seeds and to demonstrate that high aspect ratio nanowires can originate from anisotropic surface diffusion induced by the strained nanowire structure. Nanowire seeds are similar to Marks decahedra, with 111 "notches" that accelerate diffusion along the nanowire axis to facilitate one-dimensional growth. The strain distribution on the 111 facets induces heterogeneous atom aggregation and leads to atom trapping at the nanowire ends. We predict that decahedral Ag seeds can grow to become nanowires with aspect ratios in the experimental range. Our studies show that there is a complex interplay between atom deposition, diffusion, seed architecture, and nanowire aspect ratio that could be manipulated experimentally to achieve controlled nanowire syntheses.

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