Modeling naked and capped metal nanoparticles and nanoalloys

M. M. MARISCAL

San Antonio Texas

Encuentro; 1st Meeting of the American Initiative on Metal Clusters and Nanoalloys; 2011

utsa

Nowadays, nanomaterials are of great interest in several research areas as well on many technological applications, mainly due that they have some properties that depend specifically on their size and geometry. Those materials are useful when a high area/volume ratio is required. Some of their applications include biosensors, catalysis, drug ?delivery? and construction of nano-circuits , , . Preparation, conservation and protection of metallic nanoparticles require passivation with organic ligand molecules if they will remains in a colloidal suspension. In the present talk we show a new semiempirical approach to describe molecule-metal interfaces in a realistic way. Using Density Functional calculations (DFT) in combination with the bond-order concept we have developed a new semiempirical framework which in principle is very simple and easy to implement in standard molecular dynamics codes. We show several applications (thiol-AuNPs, thiol-PdNPs, amine-AuNPs). Finally, we will show two different approachs to study the generation of nanoalloys. Firstly, we report a dynamic method to generate bimetallic nanoparticles by collision of two pure individual nanoparticles at different kinetic energies and impact parameters. Secondly, we report grand-canonical Monte Carlo and Molecular Dynamics simulations to study the growth mechanisms of metal clusters and nanoalloys with specific control of key parameters.