Abstract
Non relativistic description of the chemical bonding for heavy atom systems is unrealistic. However, only few relativistic DFT calculations have been reported for gold clusters. In this work, we investigate the effect of the spin-orbit coupling in the structure, relative stability and HOMO-LUMO gap of the lowest-lying isomers of neutral Au13 clusters. Our results show that spin-orbit coupling increases the energy gap between 2D and 3D isomers and a relativistic bond contraction appears. Moreover, the relative energy of some isomers change when the spin-orbit coupling is included.
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