Scanning the potential energy surface of iron clusters: A novel search strategy

P. Bobadova-Parvanova, K. A. Jackson, S. Srinivas, M. Horoi, C. Köhler, G. Seifert

Research output: Contribution to journalArticlepeer-review

75 Scopus citations

Abstract

The search for the configuration space of iron atomic clusters was conducted using a density functional tight binding (DFTB) and density functional theory (DFT) methods. The ten lowest energy structures for each spin state in DFTB were optimized at a first-principles level in DFT. The results showed that the DFTB could be used successfully for a quick scan of the cluster configuration space and a pre-selection of candidate ground state structures in the subsequent DFT calculations.

Original languageEnglish
Pages (from-to)3576-3587
Number of pages12
JournalJournal of Chemical Physics
Volume116
Issue number9
DOIs
StatePublished - Mar 1 2002

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