Atomistic computer simulations on the generation of bimetallic nanoparticles

M.M. MARISCAL, N.A. OLDANI, S.A. DASSIE, AND E.P.M. LEIVA

FARADAY DISCUSSIONS

Royal Society of Chemistry

Año: 2008 vol. 138 p. 89 - 89

0301-7249

font face="AdvTimes" size="1"> Computer simulations on the generation of bimetallic nanoparticles are presented 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 Monte Carlo (gcMC) calculations. When two metal nanoparticles collide, different structures are found: core/shell, alloyed and three-shell (A–B–A). On the other hand, the growth mechanism at different chemical potentials by means of gcMC reveals the same results as atom dynamics collisions do.