Does Spin-Orbit Coupling Effect Favor Planar Structures for Small Platinum Clusters?
Atomic and Molecular Clusters
2016-07-06 v1
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 () 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.
Cite
@article{arxiv.0803.3694,
title = {Does Spin-Orbit Coupling Effect Favor Planar Structures for Small Platinum Clusters?},
author = {Ali Sebetci},
journal= {arXiv preprint arXiv:0803.3694},
year = {2016}
}