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摘要
A DFT-level study on neutral or charged Au-n 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, Delta E-R(orb), are those, already spanned by the NR 6s orbitals, but now with strong 6s-5d hybridization. (2) All planar structures have an 'off-plane sigma' (aka delta) bonding orbital. (3) Many molecular orbitals can be seen as linear combinations of the al orbitals of the smallest triangular units.
- 出版日期2013-11-15
- 单位清华大学
