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Structure and electronic excitation spectra of low-lying isomers of Aun clusters (n = 2–20). A DFT study

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1 Published in 2019 at "Computational and Theoretical Chemistry"

DOI: 10.1016/j.comptc.2019.112637

Abstract: Abstract The global structure optimization using the DFT-calibrated empirical potentials followed by the geometry optimization at the DFT level (BPW91/LANL2DZ) has been carried out in order to locate the low-lying isomers of Aun clusters (n = 2–20)… read more here.

Keywords: structure electronic; low lying; lying isomers; isomers aun ... See more keywords