Ab-initio Molecular Dynamics Study of Impurity in Metal Clusters: Na_nAl (n chemical bounds 1-10)

摘要

We have investigated the ground state geometries of aluminum doped sodium clusters Na_nAl, (n chemical bounds 1, 10) using ab initio molecular dynamics method. Our results show an early appearance of three dimensional ground state geometries and it is observed that for n >= 6 the Al atom gets trapped inside the Na cage. The stability of these clusters has been examined from the systematic analysis of energetics. This indicates N a_5 Al and N a_7 Al having 8 and 10 valence electrons respectively, to be the most stable clusters.