1 Department of Physics, Chemistry and Pharmacy, Faculty of Science, SDU2 unknown3 SDU eScience Centre, Department of Mathematics and Computer Science (IMADA), Faculty of Science, SDU4 SDU eScience Centre, Department of Mathematics and Computer Science (IMADA), Faculty of Science, SDU
The optimized structure and electronic properties of neutral, singly and doubly charged strontium clusters have been investigated using it ab initio theoretical methods based on density-functional theory. We have systematically calculated the optimized geometries of neutral, singly and doubly charged strontium clusters consisting of up to 14 atoms, average bonding distances, electronic shell closures, binding energies per atom, and spectra of the density of electronic states (DOS). It is demonstrated that the size-evolution of structural and electronic properties of strontium clusters is governed by an interplay of the electronic and geometry shell closures. Influence of the electronic shell effects on structural rearrangements can lead to violation of the icosahedral growth motif of strontium clusters. It is shown that the excessive charge essentially affects the optimized geometry of strontium clusters. Ionization of small strontium clusters results in the alteration of the magic numbers. The strong dependence of the DOS spectra on details of ionic structure allows one to perform a reliable geometry identification of strontium clusters.
Latest Advances in Atomic Cluster Collisions: Structure and Dynamics From the Nuclear To the Biological Scale, 2008, p. 105-127