Structures, stabilities and spectral properties of borospherene B₄₄^- and metalloborospherenes MB₄₄^0/- (M = Li, Na, and K).

ABSTRACT: Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations are carried out to study the stabilities, photoelectron, infrared, Raman and electronic absorption spectra of borospherene B₄₄^- and metalloborospherenes MB₄₄^0/- (M = Li, Na, and K). It is found that all atoms can form stable exohedral metalloborospherenes M&B₄₄^0/-, whereas only Na and K atoms can be stably encapsulated inside B₄₄^0/- cage. In addition, relative energies of these metalloborospherenes suggest that Na and K atoms favor exohedral configuration. Importantly, doping of metal atom can modify the stabilities of B₄₄ with different structures, which provides a possible route to produce sta

SUBMITTER: Li S 

PROVIDER: S-EPMC5223222 | biostudies-literature | 2017 Jan

REPOSITORIES: biostudies-literature