Does Spin-Orbit Coupling Effect Favor Planar Structures for Small Platinum Clusters?

Details Does Spin-Orbit Coupling Effect Favor Planar Structures for Small Platinum Clusters? Does Spin-Orbit Coupling Effect Favor Planar Structures for Small Platinum Clusters?

2008-03-26

arxiv.org/abs/0803.3694v1

Physics

Atomic and Molecular Clusters

Scientific paper

10.1039/b810837d

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.

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