Atomic Clusters and Nanoparticles

Abstract

MBN Explorer is suitable for computer simulations of structure and dynamics of atomic and molecular clusters (sometimes also called nanoparticles (NPs) or nanocrystals) of different materials, e.g., metal, semiconductor, dielectric, etc. The sizes of these systems could be varied from a few atoms up to a few millions of atoms. Possible simulation tasks include structure analysis and optimization, various thermal effects, mechanical properties, nanoscale phase transitions. MBN Explorer is especially useful for studying large clusters and associated processes. Special attention is paid to the clusters on surfaces.