Stability of Metal-Encapsulating Boron Fullerene B40

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Detail(s)

Original languageEnglish
Pages (from-to)11208-11214
Journal / PublicationJournal of Physical Chemistry A
Volume119
Issue number45
Publication statusPublished - 20 Oct 2015
Externally publishedYes

Abstract

The structural stability of MB<sub>40</sub> (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 B<sub>40</sub> cage, whereas the Li, K, and Tl atoms favor the exohedral configuration where the dopant caps one of heptagons of B<sub>40</sub> 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 C<sub>2v</sub> Na@B<sub>40</sub> and exohedral C<sub>s</sub> Na&B<sub>40</sub> clusters are also computed, from which some useful spectral indictors may be used for identification of the structures in the future experiments.

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Citation Format(s)

Stability of Metal-Encapsulating Boron Fullerene B40. / Fa, Wei; Chen, Shuang; Pande, Seema; Zeng, Xiao Cheng.

In: Journal of Physical Chemistry A, Vol. 119, No. 45, 20.10.2015, p. 11208-11214.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review