Electronic shell structure and chemisorption on gold nanoparticles

Authors
Ask H. Larsen,
Jesper Kleis,
Kristian S. Thygesen,
Jens K. Nørskov,
Karsten W. Jacobsen
Year of publication
2011
Journal
Physical Review B
Issue
24
Volume
84
Starting page
245429
DOI
10.1103/PhysRevB.84.245429
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 ...
Keywords
METAL-CLUSTERS; JELLIUM MODEL; SODIUM CLUSTERS; TRANSITION; ADSORPTION; HYDROGEN; TEMPERATURE; DEPENDENCE
Research Areas
Theoretical method development,
Adsorption models,
Descriptors
Funding sources
SUNCAT,
DASTI
SUNCAT People
Jens K. Nørskov