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Structure, spectroscopy and electronic properties of neutral lattice-like (MgO) n clusters: A study based on a blending of DFT with stochastic algorithms inspired by natural processes
S G NEOGI,
Published in Springer New York LLC
2014
Volume: 25
   
Issue: 4
Pages: 1229 - 1244
Abstract
In this article, we explore the feasibility of using stochastic optimization techniques, which are inspired by natural processes, namely simulated annealing (SA) and genetic algorithm (GA) in association with DFT, to find out the global minimum structures of (MgO) n clusters with n being in the range of 2-15. To check whether the structures are indeed the correct ones, we proceed to do several property calculations like IR-spectroscopic modes, vertical excitation energy, cluster-formation energy, vertical ionization potential, the HOMO-LUMO gap as well as polarizability and hyperpolarizability - both static and dynamic. We emphasize on the point that an initial determination of structure using SA/GA leads to very quick relaxation to structures which are very close to the structures predicted from quantum chemical calculations done from the outsets like DFT. The general pattern of these systems to form beautiful three-dimensional lattice networks is also evident from our study. © 2014 Springer Science+Business Media New York.
About the journal
JournalData powered by TypesetStructural Chemistry
PublisherData powered by TypesetSpringer New York LLC
ISSN1040-0400