Does spin-orbit coupling effect favor planar structures for small platinum clusters?
Abstract
We have performed full-relativistic density functional theory calculations to study the geometry and binding energy of different isomers of free platinum clusters Pt$_{n}$ ($n=4-6$) within the spin multiplicities from singlet to nonet. The spin-orbit coupling effect has been discussed for the minimum-energy structures, relative stabilities, vibrational frequencies, magnetic moments, and the highest occupied and lowest unoccupied molecular-orbital gaps. It is found in contrast to some of the previous calculations that 3-dimentional configurations are still lowest energy structures of these clusters, although spin-orbit effect makes some planar or quasi-planar geometries more stable than some other 3-dimentional isomers.
- Publication:
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Physical Chemistry Chemical Physics (Incorporating Faraday Transactions)
- Pub Date:
- 2009
- DOI:
- 10.1039/B810837D
- arXiv:
- arXiv:0803.3694
- Bibcode:
- 2009PCCP...11..921S
- Keywords:
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- Physics - Atomic and Molecular Clusters
- E-Print:
- doi:10.1039/B810837D