Atomistic Computer Simulations on the Generation of Bimetallic Nanoparticles

M. M. MARISCAL; N. A. OLDANI; S. A. DASSIE; E. P. M. LEIVA

FARADAY DISCUSSIONS

Royal Society of Chemistry

Año: 2008 vol. 138 p. 89 - 89

0301-7249

Computer simulations on the generation of bimetallic nanoparticles arepresented in this work. Two different generation mechanisms are simulated:(a) cluster–cluster collision by means of atom dynamics simulations; and (b)nanoparticle growth from a previous seed through grand canonical MonteCarlo (gcMC) calculations. When two metal nanoparticles collide, differentstructures are found: core/shell, alloyed and three-shell (A–B–A). On theother hand, the growth mechanism at different chemical potentials bymeans of gcMC reveals the same results as atom dynamics collisions do.