Structural evolution, photoelectron spectra and vibrational properties of anionic GdGe _n ^- (n = 5-18) nanoalloy clusters: a DFT insight.

ABSTRACT: The structural growth of Gd-doped germanium anionic nanoclusters, GdGe _n ^- (n = 5-18), has been explored via quantum chemistry calculations using the mPW2PLYP method and an unprejudiced structural searching technique known as ABCluster. The optimized geometries exhibited that when n = 10-14, the structural evolution favors the Gd-linked configuration where the Gd atom as a connector bridges two Ge subgroups, while the Gd atom is encapsulated in a closed cage-like Ge frame when n = 15-18. The properties like magnetic moment, charge transfer, relative stability, HOMO-LUMO gap, photoelectron spectra, and infrared and Raman spectra have been predicted. The information of these spectra could provide extra approaches to experimentally dete

SUBMITTER: Yang Z 

PROVIDER: S-EPMC9364359 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature