Nonlocal effects on the structural transition of gold clusters from planar to three-dimensional geometries.

ABSTRACT: Conventional density functional theory calculations heavily bias planar structures in gold clusters, failing to predict the structural transition from planar to three-dimensional geometries in experimentally detected gold species. Inspired by recent progress in calculating the defect energies of coinage metals with nonlocal effect-enhanced hybrid functionals, we have studied nonlocal effects in gold clusters. Although the hybrid functional was accurate for bulk gold, it heavily biased the planar structure for gold clusters. By including dispersive interactions into semilocal density functional calculations, we obtained an accurate vacancy formation energy of 0.72 eV for bulk gold along with the correct structural transition for gold clusters. The transition was found to occur at Au_12<

SUBMITTER: Wu P 

PROVIDER: S-EPMC9065761 | biostudies-literature | 2019 Jul

REPOSITORIES: biostudies-literature