Stabilization of golden cages by encapsulation of a single transition metal atom.

ABSTRACT: Golden cage-doped nanoclusters have attracted great attention in the past decade due to their remarkable electronic, optical and catalytic properties. However, the structures of large golden cage doped with Mo and Tc are still not well known because of the challenges in global structural searches. Here, we report anionic and neutral golden cage doped with a transition metal atom MAu₁₆ (M = Mo and Tc) using Saunders 'Kick' stochastic automation search method associated with density-functional theory (DFT) calculation (SK-DFT). The geometric structures and electronic properties of the doped clusters, MAu₁₆^q (M = Mo and Tc; q = 0 and -1), are investigated by means of DFT theoretical calculations. Our calculations confirm that the 4d transition me

SUBMITTER: Li HF 

PROVIDER: S-EPMC5792890 | biostudies-literature | 2018 Jan

REPOSITORIES: biostudies-literature