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Endohedrally doped atomic clusters have generated considerable interest among computational chemists on account of their tunable chemical properties that mimic a super atom. Such endohedrally doped clusters have also been experimentally realised in the more recent past. The present work explores the practical existence of 3d, 4d and 5d doped aluminium clusters, more specifically dopedcluster, by evaluating systematically their structural stability through the first principle molecular dynamical simulations. Born–Oppenheimer Molecular Dynamics (BOMD) simulations have been carried out onatomic clusters where  X  = Ti, V, Fe, Co, Ni, Cu, Zn, Y, Mo, Ru, Rh and W are in endohedral position. The thermal stability of such endohedrally doped clusters is quantified through parameters such as, MSD and. Electronic structure calculations reveal that endohedral doping of only Rh, Cu and Zn is preferred in thecluster. Other dopants prefer to remain on the surface positions. However, finite temperature calculations reveal that theZn cluster undergoes surface modifications from 300K leading to a distorted icosahedral structure.Cu cluster in quartet spin state is the only thermally stable cluster with Cu remaining in the endohedral position and structure retaining icosahedral confirmation till 700K.

Understanding the thermal stability of a 3d, 4d, and 5d element doped aluminium nanocluster through BOMD simulations