Growth mechanisms of metal nanoparticles via first principles

Phys Rev Lett. 2009 Apr 17;102(15):155505. doi: 10.1103/PhysRevLett.102.155505. Epub 2009 Apr 16.


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.