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Phys Rev Lett. 2009 Apr 17;102(15):155505. Epub 2009 Apr 16.

Growth mechanisms of metal nanoparticles via first principles.

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Department of Chemical Engineering, University of Delaware, Newark, Delaware 19716, USA.


Despite the important applications of nanoparticles (NPs), their mechanisms of growth still remain elusive. Herein we elucidate the growth mechanisms of silver NPs via first-principle calculations to elucidate anisotropic growth and shape selectivity by a symmetry-break mechanism. The capping agent (citrate) can play a multifunctional action: under certain conditions, it blocks NP growth via an electrostatic or a van der Waals stabilization mechanism, and under others, it induces NP growth.

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