Probing the structural evolution of ruthenium doped germanium clusters: Photoelectron spectroscopy and density functional theory calculations.

ABSTRACT: We present a combined experimental and theoretical study of ruthenium doped germanium clusters, RuGen(-) (n = 3-12), and their corresponding neutral species. Photoelectron spectra of RuGen(-) clusters are measured at 266 nm. The vertical detachment energies (VDEs) and adiabatic detachment energies (ADEs) are obtained. Unbiased CALYPSO structure searches confirm the low-lying structures of anionic and neutral ruthenium doped germanium clusters in the size range of 3 ≤ n ≤ 12. Subsequent geometry optimizations using density functional theory (DFT) at PW91/LANL2DZ level are carried out to determine the relative stability and electronic properties of ruthenium doped germanium clusters. It is found that most of the anionic and neutral clusters have very similar global features. Although the glo

SUBMITTER: Jin Y 

PROVIDER: S-EPMC4954966 | biostudies-literature | 2016 Jul

REPOSITORIES: biostudies-literature