Aspects of bonding in small gold clusters

Add time:09/07/2019    Source:sciencedirect.com

A DFT-level study on neutral or charged Aun clusters at relativistic and non-relativistic (R/NR) levels confirms the previously suggested relativistic origin of the planar structures. In addition, a number of potentially new aspects are observed: (1) The symmetries with a large relativistic contribution to the orbital interaction term, ΔERorb, are those, already spanned by the NR 6s orbitals, but now with strong 6s–5d hybridization. (2) All planar structures have an ‘off-plane σ’ (aka δ) bonding orbital. (3) Many molecular orbitals can be seen as linear combinations of the a1 orbitals of the smallest triangular units.

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