Stability of Metal-Encapsulating Boron Fullerene B40

Wei Fa, Shuang Chen, Seema Pande, Xiao Cheng Zeng

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51 Scopus citations


The structural stability of MB40 (M = Li, Na, K, Ba, and Tl) is investigated on the basis of density-functional theory calculations at the PBE0 level. Particular attention is placed on the relative stability between the endohedral and exohedral configurations of metalloborospherenes. It is found that the Na and Ba atoms can be stably encapsulated inside the B40 cage, whereas the Li, K, and Tl atoms favor the exohedral configuration where the dopant caps one of heptagons of B40 cage. In-depth analysis of the endohedral versus exohedral configurations with different dopants suggests that besides the comparable atomic size with the cage size, another key factor that can affect stability of endohedral versus exohedral configuration is the interaction between the dopant and B atoms. The infrared (IR) spectra of the endohedral C2v Na@B40 and exohedral Cs Na&B40 clusters are also computed, from which some useful spectral indictors may be used for identification of the structures in the future experiments.

Original languageEnglish (US)
Pages (from-to)11208-11214
Number of pages7
JournalJournal of Physical Chemistry A
Issue number45
StatePublished - Oct 20 2015

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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