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The role of dimensionality on the quenching of spin-orbit effects in the optics of gold nanostructures

Authors: A. Castro, M.A.L. Marques, A.H. Romero, M.J.T. Oliveira, and A. Rubio

Ref.: J. Chem. Phys. 129, 144110 (2008)

Abstract: By first-principles time-dependent density-functional calculations we show the relevance of relativistic effects to shape the photoabsorption cross section of small gold clusters (Au_n, n<9, and n=20) and small nanowires (n<8). The relativistic effects not only dictate the stabilisation of planar geometries (as it has already been shown by treating the core electrons relativistically): the spin-orbit coupling also has a strong impact in the absorption spectra (resonances and oscillator strengths). This is especially true for nanowires, where the effect of spin-orbit is large and not substantially reduced with the chain length, in contrast to more compact gold clusters where this spin-orbit effect tends to be quenched. These results have far reaching consequences in fields like electronic transport, where gold nanowires are often used, but where spin-orbit effects are generally disregarded.

DOI: 10.1063/1.2990745

URL: link.aip.org