Transition from exohedral to endohedral geometries of anionic and neutral B4Sin (n = 4–15) clusters: quantum chemical calculations
Author:
Affiliation:
1. Department of Chemistry and Chemical Engineering
2. Heze University
3. Heze
4. China
5. Beijing National Laboratory for Molecular Sciences
Abstract
B4Si14− and B4Si15 sizes are critical for forming B4-endohedral structures for anionic and neutral clusters, respectively. B4Si14− adopts a tetracapped B4-endohedral pentagonal prism and B4Si15 neutral is a pentacapped B4-endohedral pentagonal prism.
Funder
Natural Science Foundation of Shandong Province
Heze University
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2019/CP/C9CP05044B
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