Atomistic computer simulations on the generation of bimetallic nanoparticles.
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.
Mariscal
M M
MM
Unidad de Matemática y Fisica, INFIQC--Facultad de Ciencias Químicas, Universidad Nacional de, Córdoba, Argentina. marmariscal@fcq.unc.edu.ar
Oldani
N A
NA
Dassie
S A
SA
Leiva
E P M
EP