Ab initio calculations and modelling of atomic cluster structure
Ilia A. Solov'yov, Andrey G. Lyalin, Andrey V. Solov'yov, Walter Greiner
in book
Latest Advances in Atomic Cluster Collisions: Fission, Fusion, Electron, Ion and Photon Impact
edited by
Andrey V. Solov'yov and Jean-Patrick Connerade
Singapore, World Scientific Press
51 — 65
The optimized structure and electronic properties of smallsodium and magnesium clusters have been investigated using ab initio theoretical methods based on density-functional theory and post-Hartree-Fock many-body perturbation theory accounting for all electrons in the system. A new theoretical framework for modelling the fusion process of noble gas clusters is presented. We report the striking correspondence of the peaks in the experimentally measured abundance mass spectra with the peaks in the size-dependence of the second derivative of the binding energy per atom calculated for the chain of the noble gas clusters up to 150 atoms.