Theoretical Insights into the Geometrical Evolution, Photoelectron Spectra, and Vibrational Properties of YGe _n ^- (n = 6-20) Anions: From Y-Linked to Y-Encapsulated Structures.

ABSTRACT: The structural evolution behavior of germanium anionic clusters doped with the rare-earth metal yttrium, YGe _n ^- (n = 6-20), has been investigated using a mPW2PLYP density functional scheme and an ABCluster structure searching technique. The results reveal that with increasing cluster size n, the structure evolution pattern is from the Y-linked framework (n = 10-14), where Y serves as a linker (the Y atom bridges two germanium subclusters), to the Y-encapsulated framework (n = 15-20), where the Y atom is located in the center of the Ge cage. The simulated PES spectra show satisfying agreement with the experimental PES spectra for n = 12-20, which reveals that the global minimum structures reported here are reliable. In particu

SUBMITTER: Wang H 

PROVIDER: S-EPMC9583326 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature