Electronic shell structure and chemisorption on gold nanoparticles

Ask H. Larsen, Jesper Kleis, Kristian S. Thygesen, Jens K. Nørskov, Karsten W. Jacobsen
Year of publication: 
Physical Review B

Abstract We use density functional theory (DFT) to investigate the electronic structure and chemical properties of gold nanoparticles . Different structural families of clusters are compared. For up to 60 atoms we optimize structures using DFT-based simulated ...

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