INFLUENCE OF THE SIZE EFFECT ON THE REGULARITIES OF THE STRUCTURE FORMATION IN BIMETALLIC Au-Co NANOPARTICLES

Abstract

This work studied bimetallic Au-Co nanoparticles of three stoichiometric compositions of various sizes by the molecular dynamics method using the tight-binding potential. The regularities of structure formation are established, their characteristic features are described. In particular, in compositions with 50 at% and 75 at% Au content, multiple small nuclei of local icosahedral symmetry are formed. Crystalline phases prevail only in the Co -25 at% Au composition with an increase in the particle size. Compositions are revealed in which the internal symmetry of a nanoparticle is determined by the presence of one icosahedron or a superstructure of several icosahedrons. The concentration dependences of the mixing energy of a bimetallic Au-Co nanoparticle are calculated. It is shown that there are concentrations of compositions at which bimetallic nanoalloys can exhibit instability in a certain size range. Crystallization temperatures were determined using the caloric curves of the potential part of the internal energy. It was found that the crystallization temperature demonstrates a moderate or significant, depending on the composition as well as growth with an increase in the size of bimetallic Au-Co nanoparticles.

Keywords

• molecular dynamics method
• bimetallic nanoparticles
• cobalt
• gold
• size mismatch
• structure formation
• stability
• crystallization temperature
• mixing energy