Structure and Stability of Small Bimetallic Al-Based Clusters: An ab initio DFT Study

抄録

Dimers and trimers of bimetallic Aluminium-Transition-Metal (Cu, Ni, and Au) atomic clusters have been studied using first principles, plane wave, pseudopotential and projected-augumented-wave potential methods. The structural properties and energy ordering of the clusters are discussed based on the calculated ground state, stable and meta-stable geometries, as well as binding and fragmentation energies.