Spin-orbit coupling effects in gold clusters: The case of Au13

19th Chilean Physics Symposium 2014

Flores, Mauricio A.^1 ; Menéndez-Proupin, Eduardo^2

Departamento de Física, Facultad de Ciencias, Universidad de Chile, Las Palmeras 3425, Nuñoa, Santiago

780-0003, Chile^1

Departamento de Matemáticas, Facultad de Ciencias, Universidad de Chile, Casilla Santiago

653, Chile^2

关键词: Bond contraction;    Chemical bondings;    DFT calculation;    HOMO-LUMO gaps;    Relative energies;    Relative stabilities;    Spin-orbit coupling effects;    Spin-orbit couplings;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/720/1/012034/pdf
DOI  :  10.1088/1742-6596/720/1/012034

来源: IOP

【 摘 要 】

Non relativistic description of the chemical bonding for heavy atom systems is unrealistic. However, only few relativistic DFT calculations have been reported for gold clusters. In this work, we investigate the effect of the spin-orbit coupling in the structure, relative stability and HOMO-LUMO gap of the lowest-lying isomers of neutral Au13clusters. Our results show that spin-orbit coupling increases the energy gap between 2D and 3D isomers and a relativistic bond contraction appears. Moreover, the relative energy of some isomers change when the spin-orbit coupling is included.