Bidimensionality of 8-atom clusters of Au: first principles study and comparison with Ag clusters

Research paper by Jorge Botana, Manuel Pereiro, Daniel Baldomir, Juan Enrique Arias

Indexed on: 03 Feb '09Published on: 03 Feb '09Published in: Theoretical Chemistry Accounts


We have calculated the lowest energy structures of 8-atom neutral gold clusters using the density functional theory approach. In contrast with current literature that finds kinetic energy to be the determinant component, we have found that the 2D structure is energetically favored due to a higher electron delocalization that stems from the relativistic contraction of Au atom size which cause 3D clusters to deform. This higher delocalization lowers the total energy of the 2D structures against the 3D ones. Silver clusters do not suffer this size contraction, hence there is no higher delocalization in the 2D clusters, and their fundamental structure will be 3D.